1-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one

• ChemBase ID: 100296
• Molecular Formular: C9HF13N2O
• Molecular Mass: 400.0962816
• Monoisotopic Mass: 399.98812952
• SMILES: n1c(C(F)(F)F)cc(n1C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(C(C(C(F)(F)F)(F)F)(F)F)n1nc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9HF13N2O/c10-5(11,8(18,19)9(20,21)22)4(25)24-3(7(15,16)17)1-2(23-24)6(12,13)14/h1H
• InChIKey: WRCJIQRRIPCXKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one
• IUPAC Traditional name: 1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one
• Synonyms: 3,5-Bis(trifluoromethyl)-1-(heptafluorobutyryl)pyrazole

Database IDs

• MDL Number: MFCD00155812
• PubChem SID: 162086370
• PubChem CID: 2774872

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1924014
• LogD (pH = 7.4): 4.1924014
• Log P: 4.1924014
• Molar Refractivity: 50.8148 cm^3
• Polarizability: 18.330427 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant