[4-amino-5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-ylidene](propan-2-yl)amine

• ChemBase ID: 94587
• Molecular Formular: C9H14F6N2
• Molecular Mass: 264.2112792
• Monoisotopic Mass: 264.10611778
• SMILES: FC(C(C(F)(F)F)(C/C(=N/C(C)C)/C)N)(F)F
• Canonical SMILES: CC(/N=C(/CC(C(F)(F)F)(C(F)(F)F)N)\C)C
• InChI: InChI=1S/C9H14F6N2/c1-5(2)17-6(3)4-7(16,8(10,11)12)9(13,14)15/h5H,4,16H2,1-3H3
• InChIKey: GZWNEFVEOHHCJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-amino-5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-ylidene](propan-2-yl)amine
• IUPAC Traditional name: [4-amino-5,5,5-trifluoro-4-(trifluoromethyl)pentan-2-ylidene](isopropyl)amine
• Synonyms: 4-Amino-2-isopropylimino-5,5,5-trifluoro-4-(trifluoromethyl)pentane 97%

Database IDs

• MDL Number: MFCD08448057
• PubChem SID: 162081241
• PubChem CID: 2756455

CALCULATED PROPERTIES

• Acid pKa: 11.750715
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.096236
• LogD (pH = 7.4): 2.3188558
• Log P: 2.3226116
• Molar Refractivity: 50.8351 cm^3
• Polarizability: 18.642076 Å^3
• Polar Surface Area: 38.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive