1-(2,2,2-trifluoroethyl)-1,4-diazepane

• ChemBase ID: 256856
• Molecular Formular: C7H13F3N2
• Molecular Mass: 182.1867296
• Monoisotopic Mass: 182.10308309
• SMILES: C(CN1CCCNCC1)(F)(F)F
• Canonical SMILES: FC(CN1CCNCCC1)(F)F
• InChI: InChI=1S/C7H13F3N2/c8-7(9,10)6-12-4-1-2-11-3-5-12/h11H,1-6H2
• InChIKey: BIHMTOQLCAYODT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2,2-trifluoroethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2,2,2-trifluoroethyl)-1,4-diazepane
• Synonyms: 1-(2,2,2-trifluoroethyl)-1,4-diazepane

Database IDs

• MDL Number: MFCD09040669
• PubChem SID: 164312766
• PubChem CID: 16228730

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5493746
• LogD (pH = 7.4): -1.8417327
• Log P: 0.6692971
• Molar Refractivity: 41.059 cm^3
• Polarizability: 15.298179 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.209

Product Information

• Purity: 95%