1-{[4-(trifluoromethyl)phenyl]methyl}-1,4-diazepane

• ChemBase ID: 252143
• Molecular Formular: C13H17F3N2
• Molecular Mass: 258.2826896
• Monoisotopic Mass: 258.13438321
• SMILES: C(c1ccc(CN2CCCNCC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)CN1CCNCCC1)(F)F
• InChI: InChI=1S/C13H17F3N2/c14-13(15,16)12-4-2-11(3-5-12)10-18-8-1-6-17-7-9-18/h2-5,17H,1,6-10H2
• InChIKey: GHYJRTOWLYPXHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(trifluoromethyl)phenyl]methyl}-1,4-diazepane
• IUPAC Traditional name: 1-{[4-(trifluoromethyl)phenyl]methyl}-1,4-diazepane
• Synonyms: 1-[4-(trifluoromethyl)benzyl]-1,4-diazepane

Database IDs

• MDL Number: MFCD03407502
• PubChem SID: 164308053
• PubChem CID: 9167251

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3695436
• LogD (pH = 7.4): -0.39043522
• Log P: 2.3165224
• Molar Refractivity: 66.1952 cm^3
• Polarizability: 24.689142 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.754

Product Information

• Purity: 95%