[1-(2,6-difluorophenyl)cyclopropyl]methanamine hydrochloride

• ChemBase ID: 245688
• Molecular Formular: C10H12ClF2N
• Molecular Mass: 219.6587864
• Monoisotopic Mass: 219.06263351
• SMILES: C1(c2c(F)cccc2F)(CC1)CN.Cl
• Canonical SMILES: NCC1(CC1)c1c(F)cccc1F.Cl
• InChI: InChI=1S/C10H11F2N.ClH/c11-7-2-1-3-8(12)9(7)10(6-13)4-5-10;/h1-3H,4-6,13H2;1H
• InChIKey: XGONXLCNJSMWKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,6-difluorophenyl)cyclopropyl]methanamine hydrochloride
• IUPAC Traditional name: [1-(2,6-difluorophenyl)cyclopropyl]methanamine hydrochloride
• Synonyms: [1-(2,6-difluorophenyl)cyclopropyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD23144120
• PubChem SID: 164301598
• PubChem CID: 71757769

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0034468
• LogD (pH = 7.4): 0.13053152
• Log P: 1.9523271
• Molar Refractivity: 46.7867 cm^3
• Polarizability: 17.768171 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 2.153

Product Information

• Purity: 95%