N-[(3,5-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline

• ChemBase ID: 28794
• Molecular Formular: C14H10Cl2F3N
• Molecular Mass: 320.1371096
• Monoisotopic Mass: 319.01423935
• SMILES: C(c1cc(NCc2cc(cc(c2)Cl)Cl)ccc1)(F)(F)F
• Canonical SMILES: Clc1cc(CNc2cccc(c2)C(F)(F)F)cc(c1)Cl
• InChI: InChI=1S/C14H10Cl2F3N/c15-11-4-9(5-12(16)7-11)8-20-13-3-1-2-10(6-13)14(17,18)19/h1-7,20H,8H2
• InChIKey: UYUBBTZWPLIYAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687506
• PubChem SID: 160992101
• PubChem CID: 28307944

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.252852
• LogD (pH = 7.4): 5.2563896
• Log P: 5.256435
• Molar Refractivity: 76.4477 cm^3
• Polarizability: 27.775942 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false