2,2,2-trifluoroethyl N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamate hydrochloride

• ChemBase ID: 265776
• Molecular Formular: C15H20ClF4N3O2
• Molecular Mass: 385.7848128
• Monoisotopic Mass: 385.11801746
• SMILES: N1(c2c(cc(NC(=O)OCC(F)(F)F)cc2)F)CCN(CCC1)C.Cl
• Canonical SMILES: CN1CCCN(CC1)c1ccc(cc1F)NC(=O)OCC(F)(F)F.Cl
• InChI: InChI=1S/C15H19F4N3O2.ClH/c1-21-5-2-6-22(8-7-21)13-4-3-11(9-12(13)16)20-14(23)24-10-15(17,18)19;/h3-4,9H,2,5-8,10H2,1H3,(H,20,23);1H
• InChIKey: JORIENZFIYTMIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamate hydrochloride
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamate hydrochloride
• Synonyms: 2,2,2-trifluoroethyl N-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]carbamate hydrochloride

Database IDs

• MDL Number: MFCD14705847
• PubChem SID: 164321686
• PubChem CID: 47002515

CALCULATED PROPERTIES

• Acid pKa: 13.313759
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34266973
• LogD (pH = 7.4): 2.1163108
• Log P: 2.9431686
• Molar Refractivity: 83.5552 cm^3
• Polarizability: 29.876654 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 2.808

Product Information

• Purity: 95%