3,3,3-trifluoro-2-{[(1S)-1-phenylethyl]amino}propan-1-ol

• ChemBase ID: 277715
• Molecular Formular: C11H14F3NO
• Molecular Mass: 233.2301696
• Monoisotopic Mass: 233.10274873
• SMILES: C(C(N[C@H](c1ccccc1)C)CO)(F)(F)F
• Canonical SMILES: OCC(C(F)(F)F)N[C@H](c1ccccc1)C
• InChI: InChI=1S/C11H14F3NO/c1-8(9-5-3-2-4-6-9)15-10(7-16)11(12,13)14/h2-6,8,10,15-16H,7H2,1H3/t8-,10?/m0/s1
• InChIKey: WPRAZMSOEFRBNF-PEHGTWAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-{[(1S)-1-phenylethyl]amino}propan-1-ol
• IUPAC Traditional name: 3,3,3-trifluoro-2-{[(1S)-1-phenylethyl]amino}propan-1-ol
• Synonyms: 3,3,3-trifluoro-2-{[(1S)-1-phenylethyl]amino}propan-1-ol

Database IDs

• MDL Number: MFCD19686513
• PubChem SID: 164333625
• PubChem CID: 54594724

CALCULATED PROPERTIES

• Acid pKa: 14.823473
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2380564
• LogD (pH = 7.4): 2.272474
• Log P: 2.2729309
• Molar Refractivity: 55.1374 cm^3
• Polarizability: 20.9326 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.15

Product Information

• Purity: 95%