1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL BUTAN-2-ONE(N-ACETYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE)

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Amphetamines and derivatives

Organic compounds

Benzenoids

Benzene and substituted derivatives

Phenethylamines

Calculated Property

kind Value Source
logP 1.94 ALOGPS
logS -4 ALOGPS
Water Solubility 2.70e-02 g/l ALOGPS
logP 2.36 ChemAxon
IUPAC Name N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide ChemAxon
Traditional IUPAC Name N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide ChemAxon
Molecular Weight 259.2244 ChemAxon
Monoisotopic Weight 259.082013248 ChemAxon
SMILES [H][C@@](CC1=CC=CC=C1)(NC(C)=O)C(=O)C(F)(F)F ChemAxon
Molecular Formula C12H12F3NO2 ChemAxon
InChI InChI=1S/C12H12F3NO2/c1-8(17)16-10(11(18)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,16,17)/t10-/m0/s1 ChemAxon
InChIKey InChIKey=JTIIYPHJIDENCW-JTQLQIEISA-N ChemAxon
Polar Surface Area (PSA) 46.17 ChemAxon
Refractivity 59.12 ChemAxon
Polarizability 22.47 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 11.1 ChemAxon
pKa (strongest basic) -1.1 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Chymotrypsinogen B : in Human