(2-chlorophenyl)(2,5-difluorophenyl)methanamine hydrochloride

• ChemBase ID: 282808
• Molecular Formular: C13H11Cl2F2N
• Molecular Mass: 290.1359464
• Monoisotopic Mass: 289.02366116
• SMILES: c1(C(c2c(Cl)cccc2)N)c(ccc(c1)F)F.Cl
• Canonical SMILES: Fc1ccc(c(c1)C(c1ccccc1Cl)N)F.Cl
• InChI: InChI=1S/C13H10ClF2N.ClH/c14-11-4-2-1-3-9(11)13(17)10-7-8(15)5-6-12(10)16;/h1-7,13H,17H2;1H
• InChIKey: YMBVDMRJJPIGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chlorophenyl)(2,5-difluorophenyl)methanamine hydrochloride
• IUPAC Traditional name: (2-chlorophenyl)(2,5-difluorophenyl)methanamine hydrochloride
• Synonyms: (2-chlorophenyl)(2,5-difluorophenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD20441680
• PubChem SID: 180668339
• PubChem CID: 54595527

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2512835
• LogD (pH = 7.4): 2.9285285
• Log P: 3.772703
• Molar Refractivity: 64.0518 cm^3
• Polarizability: 24.498928 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 3.441

Product Information

• Purity: 95%