(1S)-1-(2,4-difluorophenyl)ethan-1-amine

• ChemBase ID: 280706
• Molecular Formular: C8H9F2N
• Molecular Mass: 157.1605664
• Monoisotopic Mass: 157.07030573
• SMILES: c1(c(cc(cc1)F)F)[C@@H](N)C
• Canonical SMILES: Fc1ccc(c(c1)F)[C@@H](N)C
• InChI: InChI=1S/C8H9F2N/c1-5(11)7-3-2-6(9)4-8(7)10/h2-5H,11H2,1H3/t5-/m0/s1
• InChIKey: VBPKWFKAYDHOQW-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2,4-difluorophenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(2,4-difluorophenyl)ethanamine
• Synonyms: (1S)-1-(2,4-difluorophenyl)ethanamine; (S)-1-(2,4-Difluorophenyl)ethanamine

Database IDs

• CAS Number: 845252-02-0
• MDL Number: MFCD06761834
• PubChem SID: 180666237
• PubChem CID: 2060581

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1450577
• LogD (pH = 7.4): 0.031578
• Log P: 1.8009932
• Molar Refractivity: 39.383 cm^3
• Polarizability: 14.895008 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.689

Product Information

• Purity: 95%; 95+%