(1S)-1-(4-fluoro-3-methylphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 97682
• Molecular Formular: C9H13ClFN
• Molecular Mass: 189.6576232
• Monoisotopic Mass: 189.07205532
• SMILES: N[C@H](c1cc(c(cc1)F)C)C.Cl
• Canonical SMILES: C[C@@H](c1ccc(c(c1)C)F)N.Cl
• InChI: InChI=1S/C9H12FN.ClH/c1-6-5-8(7(2)11)3-4-9(6)10;/h3-5,7H,11H2,1-2H3;1H/t7-;/m0./s1
• InChIKey: HZEFSEOLAJTAQO-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-fluoro-3-methylphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: (1S)-1-(4-fluoro-3-methylphenyl)ethanamine hydrochloride
• Synonyms: (R)-3,alpha-Dimethyl-4-fluorobenzylamine hydrochloride; (1R)-1-(4-Fluoro-3-methylphenyl)ethylamine hydrochloride

Database IDs

• PubChem SID: 162105083
• PubChem CID: 45072345

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.83380365
• LogD (pH = 7.4): -0.06990047
• Log P: 2.1717126
• Molar Refractivity: 44.2078 cm^3
• Polarizability: 16.946316 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Harmful