N-[(2-chlorophenyl)methyl]-4-fluoroaniline

• ChemBase ID: 242363
• Molecular Formular: C13H11ClFN
• Molecular Mass: 235.6845432
• Monoisotopic Mass: 235.05640526
• SMILES: c1(CNc2ccc(F)cc2)c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)NCc1ccccc1Cl
• InChI: InChI=1S/C13H11ClFN/c14-13-4-2-1-3-10(13)9-16-12-7-5-11(15)6-8-12/h1-8,16H,9H2
• InChIKey: DYLHNBFNWGXIQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-4-fluoroaniline
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-4-fluoroaniline
• Synonyms: N-[(2-chlorophenyl)methyl]-4-fluoroaniline

Database IDs

• MDL Number: MFCD03210821
• PubChem SID: 164298273
• PubChem CID: 18778388

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9052417
• LogD (pH = 7.4): 3.9170904
• Log P: 3.9172437
• Molar Refractivity: 65.8856 cm^3
• Polarizability: 24.420403 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.247

Product Information

• Purity: 95%