1,1,1-trifluoro-3-methylbutan-2-amine

• ChemBase ID: 94598
• Molecular Formular: C5H10F3N
• Molecular Mass: 141.1348096
• Monoisotopic Mass: 141.07653399
• SMILES: NC(C(F)(F)F)C(C)C
• Canonical SMILES: NC(C(F)(F)F)C(C)C
• InChI: InChI=1S/C5H10F3N/c1-3(2)4(9)5(6,7)8/h3-4H,9H2,1-2H3
• InChIKey: YGGUXSPKQBCCRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-methylbutan-2-amine
• IUPAC Traditional name: 1,1,1-trifluoro-3-methylbutan-2-amine
• Synonyms: DL-2-Amino-3-methyl-1,1,1-trifluorobutane 98%; 1,1,1-trifluoro-3-methylbutan-2-amine

Database IDs

• CAS Number: 1582-18-9
• MDL Number: MFCD07777019
• PubChem SID: 162081252
• PubChem CID: 44717389

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2617857
• LogD (pH = 7.4): 1.6263547
• Log P: 1.6337076
• Molar Refractivity: 28.7833 cm^3
• Polarizability: 10.893896 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.366

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%