6-amino-1,1,1,7,7,7-hexafluoro-4-[(propan-2-yl)imino]-2,6-bis(trifluoromethyl)heptan-2-ol

• ChemBase ID: 94582
• Molecular Formular: C12H14F12N2O
• Molecular Mass: 430.2331984
• Monoisotopic Mass: 430.09145172
• SMILES: N(=C(\CC(C(F)(F)F)(C(F)(F)F)O)/CC(N)(C(F)(F)F)C(F)(F)F)\C(C)C
• Canonical SMILES: CC(/N=C(\CC(C(F)(F)F)(C(F)(F)F)O)/CC(C(F)(F)F)(C(F)(F)F)N)C
• InChI: InChI=1S/C12H14F12N2O/c1-5(2)26-6(3-7(25,9(13,14)15)10(16,17)18)4-8(27,11(19,20)21)12(22,23)24/h5,27H,3-4,25H2,1-2H3
• InChIKey: KTJWZTDGPOHELR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,1,1,7,7,7-hexafluoro-4-[(propan-2-yl)imino]-2,6-bis(trifluoromethyl)heptan-2-ol
• IUPAC Traditional name: 6-amino-1,1,1,7,7,7-hexafluoro-4-(isopropylimino)-2,6-bis(trifluoromethyl)heptan-2-ol
• Synonyms: 2-Amino-1,1,1,7,7,7-hexafluoro-6-hydroxy-2,6-bis(trifluoromethyl)-4-(isopropylimino)heptane 97%

Database IDs

• MDL Number: MFCD04116470
• PubChem SID: 162081236
• PubChem CID: 2756443

CALCULATED PROPERTIES

• Acid pKa: 7.8573456
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5921664
• LogD (pH = 7.4): 3.5052834
• Log P: 3.6361046
• Molar Refractivity: 67.6967 cm^3
• Polarizability: 24.822023 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant