tert-butyl(3-chloro-4,4,4-trifluorobut-2-en-1-yl)amine

• ChemBase ID: 97155
• Molecular Formular: C8H13ClF3N
• Molecular Mass: 215.6437296
• Monoisotopic Mass: 215.06886176
• SMILES: N(C(C)(C)C)C/C=C(/C(F)(F)F)\Cl
• Canonical SMILES: Cl/C(=C\CNC(C)(C)C)/C(F)(F)F
• InChI: InChI=1S/C8H13ClF3N/c1-7(2,3)13-5-4-6(9)8(10,11)12/h4,13H,5H2,1-3H3
• InChIKey: AWOMKEMOMPLPIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl(3-chloro-4,4,4-trifluorobut-2-en-1-yl)amine
• IUPAC Traditional name: tert-butyl(3-chloro-4,4,4-trifluorobut-2-en-1-yl)amine
• Synonyms: 4-(tert-Butylamino)-2-chloro-1,1,1-trifluoro-but-2-ene

Database IDs

• MDL Number: MFCD01318114
• PubChem SID: 162083768
• PubChem CID: 5708384

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.53136027
• LogD (pH = 7.4): 0.79163474
• Log P: 2.580156
• Molar Refractivity: 48.9839 cm^3
• Polarizability: 17.969002 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50-51°C/10mm

Safety Information

• Storage Warning: Irritant