1-[2-nitro-4-(trifluoromethyl)phenyl]azepane

• ChemBase ID: 22161
• Molecular Formular: C13H15F3N2O2
• Molecular Mass: 288.2656096
• Monoisotopic Mass: 288.10856239
• SMILES: c1c(ccc(c1[N+](=O)[O-])N1CCCCCC1)C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N1CCCCCC1)C(F)(F)F
• InChI: InChI=1S/C13H15F3N2O2/c14-13(15,16)10-5-6-11(12(9-10)18(19)20)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8H2
• InChIKey: ZGCXQYOIHZRWAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-nitro-4-(trifluoromethyl)phenyl]azepane
• IUPAC Traditional name: 1-[2-nitro-4-(trifluoromethyl)phenyl]azepane
• Synonyms: 4-Azepan-1-yl-3-nitrobenzotrifluoride; 1-[2-Nitro-4-(trifluoromethyl)phenyl]-hexamethylenimine

Database IDs

• MDL Number: MFCD00592425
• PubChem SID: 160985468
• PubChem CID: 12318721

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.193974
• LogD (pH = 7.4): 4.194056
• Log P: 4.194057
• Molar Refractivity: 70.528 cm^3
• Polarizability: 24.863201 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false