N-[(3,5-dichlorophenyl)methyl]-2-fluoroaniline

• ChemBase ID: 29173
• Molecular Formular: C13H10Cl2FN
• Molecular Mass: 270.1296032
• Monoisotopic Mass: 269.01743291
• SMILES: N(c1c(F)cccc1)Cc1cc(cc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(CNc2ccccc2F)cc(c1)Cl
• InChI: InChI=1S/C13H10Cl2FN/c14-10-5-9(6-11(15)7-10)8-17-13-4-2-1-3-12(13)16/h1-7,17H,8H2
• InChIKey: QTQWAPCUILKBLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dichlorophenyl)methyl]-2-fluoroaniline
• IUPAC Traditional name: N-[(3,5-dichlorophenyl)methyl]-2-fluoroaniline
• Synonyms: N-(3,5-Dichlorobenzyl)-2-fluoroaniline

Database IDs

• MDL Number: MFCD10687797
• PubChem SID: 160992480
• PubChem CID: 28308436

CALCULATED PROPERTIES

• Acid pKa: 16.306978
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5209436
• LogD (pH = 7.4): 4.521284
• Log P: 4.5212884
• Molar Refractivity: 70.6904 cm^3
• Polarizability: 26.322578 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false