(1S)-1-[2-(difluoromethoxy)-4-fluorophenyl]ethan-1-amine hydrochloride

• ChemBase ID: 236737
• Molecular Formular: C9H11ClF3NO
• Molecular Mass: 241.6379496
• Monoisotopic Mass: 241.04812632
• SMILES: c1(c(ccc(c1)F)[C@@H](N)C)OC(F)F.Cl
• Canonical SMILES: FC(Oc1cc(F)ccc1[C@@H](N)C)F.Cl
• InChI: InChI=1S/C9H10F3NO.ClH/c1-5(13)7-3-2-6(10)4-8(7)14-9(11)12;/h2-5,9H,13H2,1H3;1H/t5-;/m0./s1
• InChIKey: HWFGIYDMPZNFEN-JEDNCBNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[2-(difluoromethoxy)-4-fluorophenyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: (1S)-1-[2-(difluoromethoxy)-4-fluorophenyl]ethanamine hydrochloride
• Synonyms: (1S)-1-[2-(difluoromethoxy)-4-fluorophenyl]ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22369850
• PubChem SID: 164292647
• PubChem CID: 71755775

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5005348
• LogD (pH = 7.4): 0.74348146
• Log P: 2.4273782
• Molar Refractivity: 45.6387 cm^3
• Polarizability: 17.331915 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.051

Product Information

• Purity: 95%