[(2-chloro-6-fluorophenyl)methyl][3-(1H-imidazol-1-yl)propyl]amine

• ChemBase ID: 249212
• Molecular Formular: C13H15ClFN3
• Molecular Mass: 267.7297032
• Monoisotopic Mass: 267.0938534
• SMILES: c1(c(F)cccc1Cl)CNCCCn1cncc1
• Canonical SMILES: Fc1cccc(c1CNCCCn1ccnc1)Cl
• InChI: InChI=1S/C13H15ClFN3/c14-12-3-1-4-13(15)11(12)9-16-5-2-7-18-8-6-17-10-18/h1,3-4,6,8,10,16H,2,5,7,9H2
• InChIKey: GOFVEVMNZARKMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chloro-6-fluorophenyl)methyl][3-(1H-imidazol-1-yl)propyl]amine
• IUPAC Traditional name: [(2-chloro-6-fluorophenyl)methyl][3-(imidazol-1-yl)propyl]amine
• Synonyms: N-(2-chloro-6-fluorobenzyl)-N-[3-(1H-imidazol-1-yl)propyl]amine

Database IDs

• MDL Number: MFCD04596546
• PubChem SID: 164305122
• PubChem CID: 4962201

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0510653
• LogD (pH = 7.4): 1.1030447
• Log P: 2.2452278
• Molar Refractivity: 71.1331 cm^3
• Polarizability: 27.093723 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.605

Product Information

• Purity: 95%