1-(3,4,5-trifluorophenyl)ethan-1-amine

• ChemBase ID: 271753
• Molecular Formular: C8H8F3N
• Molecular Mass: 175.1510296
• Monoisotopic Mass: 175.06088392
• SMILES: c1(c(cc(cc1F)C(N)C)F)F
• Canonical SMILES: CC(c1cc(F)c(c(c1)F)F)N
• InChI: InChI=1S/C8H8F3N/c1-4(12)5-2-6(9)8(11)7(10)3-5/h2-4H,12H2,1H3
• InChIKey: QWYPAKQHZBBLFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4,5-trifluorophenyl)ethan-1-amine
• IUPAC Traditional name: 1-(3,4,5-trifluorophenyl)ethanamine
• Synonyms: 1-(3,4,5-trifluorophenyl)ethan-1-amine

Database IDs

• MDL Number: MFCD16069639
• PubChem SID: 164327663
• PubChem CID: 17807623

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0283134
• LogD (pH = 7.4): 0.02018713
• Log P: 1.9436951
• Molar Refractivity: 39.5994 cm^3
• Polarizability: 14.701905 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.692

Product Information

• Purity: 95%