1-N-butyl-4-(trifluoromethyl)benzene-1,2-diamine hydrochloride

• ChemBase ID: 230963
• Molecular Formular: C11H16ClF3N2
• Molecular Mass: 268.7063496
• Monoisotopic Mass: 268.09541086
• SMILES: C(c1cc(c(cc1)NCCCC)N)(F)(F)F.Cl
• Canonical SMILES: CCCCNc1ccc(cc1N)C(F)(F)F.Cl
• InChI: InChI=1S/C11H15F3N2.ClH/c1-2-3-6-16-10-5-4-8(7-9(10)15)11(12,13)14;/h4-5,7,16H,2-3,6,15H2,1H3;1H
• InChIKey: JSOMSLOWXGOLCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-butyl-4-(trifluoromethyl)benzene-1,2-diamine hydrochloride
• IUPAC Traditional name: 1-N-butyl-4-(trifluoromethyl)benzene-1,2-diamine hydrochloride
• Synonyms: N-[2-amino-4-(trifluoromethyl)phenyl]-N-butylamine hydrochloride

Database IDs

• MDL Number: MFCD08448131
• PubChem SID: 164286873
• PubChem CID: 43810378

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6692884
• LogD (pH = 7.4): 2.8166013
• Log P: 2.8188455
• Molar Refractivity: 60.7995 cm^3
• Polarizability: 21.043417 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 3.56

Product Information

• Purity: 95%
• Salt Data: HCl