4,4,4-trifluorobutan-1-amine hydrochloride

• ChemBase ID: 96950
• Molecular Formular: C4H9ClF3N
• Molecular Mass: 163.5691696
• Monoisotopic Mass: 163.03756163
• SMILES: FC(F)(F)CCCN.Cl
• Canonical SMILES: NCCCC(F)(F)F.Cl
• InChI: InChI=1S/C4H8F3N.ClH/c5-4(6,7)2-1-3-8;/h1-3,8H2;1H
• InChIKey: QOTKGSVSGMIHGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluorobutan-1-amine hydrochloride
• IUPAC Traditional name: 4,4,4-trifluorobutan-1-amine hydrochloride
• Synonyms: 4,4,4-Trifluorobutan-1-amine hydrochloride; 4,4,4-Trifluorobutylamine hydrochloride 97%

Database IDs

• CAS Number: 84153-82-2
• MDL Number: MFCD09258951
• PubChem SID: 162083594
• PubChem CID: 187408

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.1351807
• LogD (pH = 7.4): -1.7094499
• Log P: 0.8886017
• Molar Refractivity: 24.5757 cm^3
• Polarizability: 9.130488 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-186°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant