N-[(2-chloro-6-fluorophenyl)methyl]cyclopropanamine

• ChemBase ID: 312500
• Molecular Formular: C10H11ClFN
• Molecular Mass: 199.6524432
• Monoisotopic Mass: 199.05640526
• SMILES: c1(CNC2CC2)c(Cl)cccc1F
• Canonical SMILES: Fc1cccc(c1CNC1CC1)Cl
• InChI: InChI=1S/C10H11ClFN/c11-9-2-1-3-10(12)8(9)6-13-7-4-5-7/h1-3,7,13H,4-6H2
• InChIKey: VNFABSKAJCALBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]cyclopropanamine
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]cyclopropanamine
• Synonyms: (2-chloro-6-fluorobenzyl)cyclopropylamine

Database IDs

• CAS Number: 625437-36-7
• MDL Number: MFCD07366357

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.3447837
• LogD (pH = 7.4): 2.0754738
• Log P: 2.7439058
• Molar Refractivity: 51.5384 cm^3
• Polarizability: 20.031464 Å^3
• Polar Surface Area: 12.03 Å^2