5-(trifluoromethyl)-1,4-diazepane

• ChemBase ID: 257468
• Molecular Formular: C6H11F3N2
• Molecular Mass: 168.1601496
• Monoisotopic Mass: 168.08743302
• SMILES: C(C1NCCNCC1)(F)(F)F
• Canonical SMILES: FC(C1NCCNCC1)(F)F
• InChI: InChI=1S/C6H11F3N2/c7-6(8,9)5-1-2-10-3-4-11-5/h5,10-11H,1-4H2
• InChIKey: FEWVFBNFNPVYAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1,4-diazepane
• IUPAC Traditional name: 5-(trifluoromethyl)-1,4-diazepane
• Synonyms: 5-(trifluoromethyl)-1,4-diazepane

Database IDs

• MDL Number: MFCD11505638
• PubChem SID: 164313378
• PubChem CID: 43810703

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8725443
• LogD (pH = 7.4): -2.153012
• Log P: 0.34601623
• Molar Refractivity: 35.4345 cm^3
• Polarizability: 13.508912 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.353

Product Information

• Purity: 95%