1,1,1,3,3,3-hexafluoro-2-{4-[(2,2,2-trifluoroethyl)amino]phenyl}propan-2-ol

• ChemBase ID: 4735
• Molecular Formular: C11H8F9NO
• Molecular Mass: 341.1729488
• Monoisotopic Mass: 341.04621786
• SMILES: FC(F)(F)C(O)(C(F)(F)F)c1ccc(cc1)NCC(F)(F)F
• Canonical SMILES: FC(CNc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)(F)F
• InChI: InChI=1S/C11H8F9NO/c12-8(13,14)5-21-7-3-1-6(2-4-7)9(22,10(15,16)17)11(18,19)20/h1-4,21-22H,5H2
• InChIKey: VHDRSZOHKKZOQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3,3-hexafluoro-2-{4-[(2,2,2-trifluoroethyl)amino]phenyl}propan-2-ol
• IUPAC Traditional name: 1,1,1,3,3,3-hexafluoro-2-{4-[(2,2,2-trifluoroethyl)amino]phenyl}propan-2-ol
• Synonyms: 1,1,1,3,3,3-HEXAFLUORO-2-{4-[(2,2,2-TRIFLUOROETHYL)AMINO]PHENYL}PROPAN-2-OL

Database IDs

• PubChem SID: 99443553; 160968167
• PubChem CID: 447911

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.508744
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.523244
• LogD (pH = 7.4): 3.277784
• Log P: 3.5274987
• Molar Refractivity: 58.9778 cm^3
• Polarizability: 20.436071 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.96
• LOG S: -3.88
• Solubility (Water): 4.49e-02 g/l

DETAILS

DrugBank - DB07082

Drug information: experimental