(1S)-1-(3-fluorophenyl)ethan-1-amine

• ChemBase ID: 100515
• Molecular Formular: C8H10FN
• Molecular Mass: 139.1701032
• Monoisotopic Mass: 139.07972755
• SMILES: N[C@H](c1cccc(c1)F)C
• Canonical SMILES: Fc1cccc(c1)[C@@H](N)C
• InChI: InChI=1S/C8H10FN/c1-6(10)7-3-2-4-8(9)5-7/h2-6H,10H2,1H3/t6-/m0/s1
• InChIKey: ASNVMKIDRJZXQZ-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(3-fluorophenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(3-fluorophenyl)ethanamine
• Synonyms: (1R)-1-(3-Fluorophenyl)ethylamine; (1S)-1-(3-fluorophenyl)ethan-1-amine; (S)-1-(3-Fluorophenyl)ethanamine

Database IDs

• CAS Number: 761390-58-3; 321429-48-5; 444643-09-8
• MDL Number: MFCD06761860; MFCD06761859
• PubChem SID: 162086599
• PubChem CID: 7127576

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3357925
• LogD (pH = 7.4): -0.4495571
• Log P: 1.6582912
• Molar Refractivity: 39.1666 cm^3
• Polarizability: 15.180493 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.546

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 97%; 98%