2,4,4,5,5,6,6,6-octafluoro-N-methyl-3-oxo-N-prop-2-enyl-2-(trifluoromethyl)hexanamide

C11H8F11NO2 — CID 175098965

IUPAC2,4,4,5,5,6,6,6-octafluoro-N-methyl-3-oxo-N-prop-2-enyl-2-(trifluoromethyl)hexanamide
SMILESC=CCN(C)C(=O)C(F)(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H8F11NO2/c1-3-4-23(2)6(25)7(12,10(17,18)19)5(24)8(13,14)9(15,16)11(20,21)22/h3H,1,4H2,2H3
InChIKeyBKZARULCJJNKCG-UHFFFAOYSA-N
MW395.17 g/mol
LogP3.30
Rot. Bonds6

About 2,4,4,5,5,6,6,6-octafluoro-N-methyl-3-oxo-N-prop-2-enyl-2-(trifluoromethyl)hexanamide

2,4,4,5,5,6,6,6-octafluoro-N-methyl-3-oxo-N-prop-2-enyl-2-(trifluoromethyl)hexanamide (PubChem CID 175098965) has the molecular formula C11H8F11NO2 and a molecular weight of 395.17 g/mol. Its IUPAC name is 2,4,4,5,5,6,6,6-octafluoro-N-methyl-3-oxo-N-prop-2-enyl-2-(trifluoromethyl)hexanamide.

Molecular Properties

Compound Name2,4,4,5,5,6,6,6-octafluoro-N-methyl-3-oxo-N-prop-2-enyl-2-(trifluoromethyl)hexanamide
PubChem CID175098965
Molecular FormulaC11H8F11NO2
Molecular Weight395.17 g/mol
Exact Mass395.04
IUPAC Name2,4,4,5,5,6,6,6-octafluoro-N-methyl-3-oxo-N-prop-2-enyl-2-(trifluoromethyl)hexanamide
SMILESC=CCN(C)C(=O)C(F)(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H8F11NO2/c1-3-4-23(2)6(25)7(12,10(17,18)19)5(24)8(13,14)9(15,16)11(20,21)22/h3H,1,4H2,2H3
InChIKeyBKZARULCJJNKCG-UHFFFAOYSA-N
XLogP3.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.17
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,4,5,5,6,6,6-octafluoro-N-methyl-3-oxo-N-prop-2-enyl-2-(trifluoromethyl)hexanamide?
The IUPAC name of 2,4,4,5,5,6,6,6-octafluoro-N-methyl-3-oxo-N-prop-2-enyl-2-(trifluoromethyl)hexanamide (CID 175098965) is 2,4,4,5,5,6,6,6-octafluoro-N-methyl-3-oxo-N-prop-2-enyl-2-(trifluoromethyl)hexanamide.
What is the SMILES notation for 2,4,4,5,5,6,6,6-octafluoro-N-methyl-3-oxo-N-prop-2-enyl-2-(trifluoromethyl)hexanamide?
The canonical SMILES for 2,4,4,5,5,6,6,6-octafluoro-N-methyl-3-oxo-N-prop-2-enyl-2-(trifluoromethyl)hexanamide is C=CCN(C)C(=O)C(F)(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,4,4,5,5,6,6,6-octafluoro-N-methyl-3-oxo-N-prop-2-enyl-2-(trifluoromethyl)hexanamide?
The InChIKey is BKZARULCJJNKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F11NO2/c1-3-4-23(2)6(25)7(12,10(17,18)19)5(24)8(13,14)9(15,16)11(20,21)22/h3H,1,4H2,2H3.
What are the key properties of 2,4,4,5,5,6,6,6-octafluoro-N-methyl-3-oxo-N-prop-2-enyl-2-(trifluoromethyl)hexanamide?
2,4,4,5,5,6,6,6-octafluoro-N-methyl-3-oxo-N-prop-2-enyl-2-(trifluoromethyl)hexanamide has a molecular weight of 395.17 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4,5,5,6,6,6-octafluoro-N-methyl-3-oxo-N-prop-2-enyl-2-(trifluoromethyl)hexanamide is sourced from PubChem (CID 175098965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).