Metabolite 1-(3-trifluoromethyl-phenyl)-propan-2-one

Name
1-(3-trifluoromethyl-phenyl)-propan-2-one
Description
Not Available
Structure
Synonyms
Not Available
UNII
UX2CXD4DHD
CAS number
Not Available
Weight
Average: 202.176
Monoisotopic: 202.060549399
Chemical Formula
C10H9F3O
InChI Key
JPHQCDCEBDRIOL-UHFFFAOYSA-N
InChI
InChI=1S/C10H9F3O/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6H,5H2,1H3
IUPAC Name
1-[3-(trifluoromethyl)phenyl]propan-2-one
SMILES
CC(=O)CC1=CC(=CC=C1)C(F)(F)F
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udr-0690000000-f2533e769c96923c4cd4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pb9-0950000000-306ad48c1c6b6240b97c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-ddd90a51c3cb8a5d478a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-9687e108f3b3bfa35d4f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aou-5900000000-84a20d8a39821a3074b1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-2910000000-5290cd7f3ffccfca98d2
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-141.62239
predicted
DeepCCS 1.0 (2019)
[M+H]+144.01796
predicted
DeepCCS 1.0 (2019)
[M+Na]+150.47197
predicted
DeepCCS 1.0 (2019)
ChemSpider
80399
ZINC
ZINC000000056508
Predicted Properties
PropertyValueSource
Water Solubility0.498 mg/mLALOGPS
logP2.7ALOGPS
logP2.82Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)15.42Chemaxon
pKa (Strongest Basic)-7.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area17.07 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity46.89 m3·mol-1Chemaxon
Polarizability17.23 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon