butyl(2,2,2-trifluoroethyl)amine hydrochloride

• ChemBase ID: 257311
• Molecular Formular: C6H13ClF3N
• Molecular Mass: 191.6223296
• Monoisotopic Mass: 191.06886176
• SMILES: C(F)(F)(F)CNCCCC.Cl
• Canonical SMILES: CCCCNCC(F)(F)F.Cl
• InChI: InChI=1S/C6H12F3N.ClH/c1-2-3-4-10-5-6(7,8)9;/h10H,2-5H2,1H3;1H
• InChIKey: FMLMUMIQZZHYNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl(2,2,2-trifluoroethyl)amine hydrochloride
• IUPAC Traditional name: butyl(2,2,2-trifluoroethyl)amine hydrochloride
• Synonyms: N-(2,2,2-trifluoroethyl)butan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD11099658
• PubChem SID: 164313221
• PubChem CID: 43810698

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7424685
• LogD (pH = 7.4): 2.079567
• Log P: 2.0861168
• Molar Refractivity: 34.0171 cm^3
• Polarizability: 12.673184 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 2.357

Product Information

• Purity: 95%