1,1,1-trifluoro-3,3-dimethylpent-4-en-2-one

C7H9F3O — CID 89210308

IUPAC1,1,1-trifluoro-3,3-dimethylpent-4-en-2-one
SMILESC=CC(C)(C)C(=O)C(F)(F)F
InChIInChI=1S/C7H9F3O/c1-4-6(2,3)5(11)7(8,9)10/h4H,1H2,2-3H3
InChIKeyKPORHJNBPDLWFR-UHFFFAOYSA-N
MW166.14 g/mol
LogP2.33
Rot. Bonds2

About 1,1,1-trifluoro-3,3-dimethylpent-4-en-2-one

1,1,1-trifluoro-3,3-dimethylpent-4-en-2-one (PubChem CID 89210308) has the molecular formula C7H9F3O and a molecular weight of 166.14 g/mol. Its IUPAC name is 1,1,1-trifluoro-3,3-dimethylpent-4-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3,3-dimethylpent-4-en-2-one
PubChem CID89210308
Molecular FormulaC7H9F3O
Molecular Weight166.14 g/mol
Exact Mass166.06
IUPAC Name1,1,1-trifluoro-3,3-dimethylpent-4-en-2-one
SMILESC=CC(C)(C)C(=O)C(F)(F)F
InChIInChI=1S/C7H9F3O/c1-4-6(2,3)5(11)7(8,9)10/h4H,1H2,2-3H3
InChIKeyKPORHJNBPDLWFR-UHFFFAOYSA-N
XLogP2.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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4,4-difluoropent-1-en-3-one
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tris(1,1,1,3,3,3-hexafluoropropan-2-one);iron
CID 159237842
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CID 90019366
3,3-difluoro-4,4-dimethylhex-5-en-2-one
CID 11084183
3,3-dimethyl-2-methylidenepent-4-enamide
CID 156755250
(3E)-5-fluoro-4,5-dimethylhepta-3,6-dien-2-one
CID 163639005
1,1,1-trifluoro-3-hydroxy-3-methylpentan-2-one
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CID 100937637

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3,3-dimethylpent-4-en-2-one?
The IUPAC name of 1,1,1-trifluoro-3,3-dimethylpent-4-en-2-one (CID 89210308) is 1,1,1-trifluoro-3,3-dimethylpent-4-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3,3-dimethylpent-4-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-3,3-dimethylpent-4-en-2-one is C=CC(C)(C)C(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3,3-dimethylpent-4-en-2-one?
The InChIKey is KPORHJNBPDLWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O/c1-4-6(2,3)5(11)7(8,9)10/h4H,1H2,2-3H3.
What are the key properties of 1,1,1-trifluoro-3,3-dimethylpent-4-en-2-one?
1,1,1-trifluoro-3,3-dimethylpent-4-en-2-one has a molecular weight of 166.14 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3,3-dimethylpent-4-en-2-one is sourced from PubChem (CID 89210308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).