4,4-dimethyl-2-(trifluoromethyl)hex-1-en-3-one

C9H13F3O — CID 134267480

IUPAC4,4-dimethyl-2-(trifluoromethyl)hex-1-en-3-one
SMILESC=C(C(=O)C(C)(C)CC)C(F)(F)F
InChIInChI=1S/C9H13F3O/c1-5-8(3,4)7(13)6(2)9(10,11)12/h2,5H2,1,3-4H3
InChIKeyFNEIAPAKWIYPLG-UHFFFAOYSA-N
MW194.20 g/mol
LogP3.11
Rot. Bonds3

About 4,4-dimethyl-2-(trifluoromethyl)hex-1-en-3-one

4,4-dimethyl-2-(trifluoromethyl)hex-1-en-3-one (PubChem CID 134267480) has the molecular formula C9H13F3O and a molecular weight of 194.20 g/mol. Its IUPAC name is 4,4-dimethyl-2-(trifluoromethyl)hex-1-en-3-one.

Molecular Properties

Compound Name4,4-dimethyl-2-(trifluoromethyl)hex-1-en-3-one
PubChem CID134267480
Molecular FormulaC9H13F3O
Molecular Weight194.20 g/mol
Exact Mass194.09
IUPAC Name4,4-dimethyl-2-(trifluoromethyl)hex-1-en-3-one
SMILESC=C(C(=O)C(C)(C)CC)C(F)(F)F
InChIInChI=1S/C9H13F3O/c1-5-8(3,4)7(13)6(2)9(10,11)12/h2,5H2,1,3-4H3
InChIKeyFNEIAPAKWIYPLG-UHFFFAOYSA-N
XLogP3.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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2,2-dimethylbutanoic acid;methane
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1,1,1-trifluoro-3-methylbut-3-en-2-one
CID 15366138
butan-2-yl 2-(trifluoromethyl)prop-2-enoate
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2-hydroxyprop-2-enyl 2,2-dimethylbutanoate
CID 87159504
2,2-dimethyl-N-(2-methylprop-2-enyl)butanamide
CID 114618641
2-(1,1-difluoro-2-hydroxyprop-2-enoxy)ethyl 2,2-dimethylbutanoate
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2,2-dimethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)butanamide
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copper bis(2,2-dimethylbutanoate)
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(2S)-2-fluoro-2-methylbutanoic acid
CID 18651777

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(trifluoromethyl)hex-1-en-3-one?
The IUPAC name of 4,4-dimethyl-2-(trifluoromethyl)hex-1-en-3-one (CID 134267480) is 4,4-dimethyl-2-(trifluoromethyl)hex-1-en-3-one.
What is the SMILES notation for 4,4-dimethyl-2-(trifluoromethyl)hex-1-en-3-one?
The canonical SMILES for 4,4-dimethyl-2-(trifluoromethyl)hex-1-en-3-one is C=C(C(=O)C(C)(C)CC)C(F)(F)F.
What is the InChIKey of 4,4-dimethyl-2-(trifluoromethyl)hex-1-en-3-one?
The InChIKey is FNEIAPAKWIYPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O/c1-5-8(3,4)7(13)6(2)9(10,11)12/h2,5H2,1,3-4H3.
What are the key properties of 4,4-dimethyl-2-(trifluoromethyl)hex-1-en-3-one?
4,4-dimethyl-2-(trifluoromethyl)hex-1-en-3-one has a molecular weight of 194.20 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(trifluoromethyl)hex-1-en-3-one is sourced from PubChem (CID 134267480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).