4-(azepan-1-yl)-3-(trifluoromethyl)aniline

• ChemBase ID: 47793
• Molecular Formular: C13H17F3N2
• Molecular Mass: 258.2826896
• Monoisotopic Mass: 258.13438321
• SMILES: c1(C(F)(F)F)c(N2CCCCCC2)ccc(c1)N
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)N1CCCCCC1
• InChI: InChI=1S/C13H17F3N2/c14-13(15,16)11-9-10(17)5-6-12(11)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8,17H2
• InChIKey: JCYDAFZDXDOPRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-yl)-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-(azepan-1-yl)-3-(trifluoromethyl)aniline
• Synonyms: 4-(1-Azepanyl)-3-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD13204850
• PubChem SID: 162052556
• PubChem CID: 17605579

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3055522
• LogD (pH = 7.4): 3.4234145
• Log P: 3.425147
• Molar Refractivity: 67.9037 cm^3
• Polarizability: 23.972616 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false