1-[2-(trifluoromethyl)benzoyl]-1,4-diazepane

• ChemBase ID: 258025
• Molecular Formular: C13H15F3N2O
• Molecular Mass: 272.2662096
• Monoisotopic Mass: 272.11364777
• SMILES: C(=O)(c1c(C(F)(F)F)cccc1)N1CCCNCC1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)N1CCNCCC1
• InChI: InChI=1S/C13H15F3N2O/c14-13(15,16)11-5-2-1-4-10(11)12(19)18-8-3-6-17-7-9-18/h1-2,4-5,17H,3,6-9H2
• InChIKey: BFBGDELLJBHFMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(trifluoromethyl)benzoyl]-1,4-diazepane
• IUPAC Traditional name: 1-[2-(trifluoromethyl)benzoyl]-1,4-diazepane
• Synonyms: 1-[2-(trifluoromethyl)benzoyl]-1,4-diazepane

Database IDs

• MDL Number: MFCD09044057
• PubChem SID: 164313935
• PubChem CID: 16771746

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2057883
• LogD (pH = 7.4): 0.4270975
• Log P: 1.6731181
• Molar Refractivity: 66.5243 cm^3
• Polarizability: 24.285248 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.644

Product Information

• Purity: 95%