2-(2,3-difluorophenyl)cyclopropan-1-amine hydrochloride

• ChemBase ID: 280674
• Molecular Formular: C9H10ClF2N
• Molecular Mass: 205.6322064
• Monoisotopic Mass: 205.04698345
• SMILES: C1(CC1N)c1c(c(F)ccc1)F.Cl
• Canonical SMILES: NC1CC1c1cccc(c1F)F.Cl
• InChI: InChI=1S/C9H9F2N.ClH/c10-7-3-1-2-5(9(7)11)6-4-8(6)12;/h1-3,6,8H,4,12H2;1H
• InChIKey: APPPWEDMBMWHEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-difluorophenyl)cyclopropan-1-amine hydrochloride
• IUPAC Traditional name: 2-(2,3-difluorophenyl)cyclopropan-1-amine hydrochloride
• Synonyms: 2-(2,3-difluorophenyl)cyclopropan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD20441587
• PubChem SID: 180666205
• PubChem CID: 54595357

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3599669
• LogD (pH = 7.4): -0.3927087
• Log P: 1.6242863
• Molar Refractivity: 42.1294 cm^3
• Polarizability: 15.940577 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 1.694

Product Information

• Purity: 95%