4,4,4-trifluorobutan-1-amine

• ChemBase ID: 100833
• Molecular Formular: C4H8F3N
• Molecular Mass: 127.1082296
• Monoisotopic Mass: 127.06088392
• SMILES: NCCCC(F)(F)F
• Canonical SMILES: NCCCC(F)(F)F
• InChI: InChI=1S/C4H8F3N/c5-4(6,7)2-1-3-8/h1-3,8H2
• InChIKey: LAXWLCVPJLBABV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluorobutan-1-amine
• IUPAC Traditional name: 4,4,4-trifluorobutan-1-amine
• Synonyms: 1-Amino-4,4,4-trifluorobutane; 4,4,4-Trifluorobutylamine 97%; 4,4,4-trifluorobutan-1-amine; 4,4,4-TRIFLUOROBUTYLAMINE

Database IDs

• CAS Number: 819-46-5
• MDL Number: MFCD06213030
• PubChem SID: 162086785
• PubChem CID: 136645

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

• Boiling Point: 92-94°C
• Refractive Index: 1.345
• Hydrophobicity(logP): 0.437

Safety Information

• Storage Warning: Flammable

Product Information

• Purity: 95%; 98%