5,5-dimethyl-2-(trifluoromethyl)hex-1-en-3-one

C9H13F3O — CID 140721680

IUPAC5,5-dimethyl-2-(trifluoromethyl)hex-1-en-3-one
SMILESC=C(C(=O)CC(C)(C)C)C(F)(F)F
InChIInChI=1S/C9H13F3O/c1-6(9(10,11)12)7(13)5-8(2,3)4/h1,5H2,2-4H3
InChIKeyJLUYACQBVGZWMV-UHFFFAOYSA-N
MW194.20 g/mol
LogP3.11
Rot. Bonds2

About 5,5-dimethyl-2-(trifluoromethyl)hex-1-en-3-one

5,5-dimethyl-2-(trifluoromethyl)hex-1-en-3-one (PubChem CID 140721680) has the molecular formula C9H13F3O and a molecular weight of 194.20 g/mol. Its IUPAC name is 5,5-dimethyl-2-(trifluoromethyl)hex-1-en-3-one.

Molecular Properties

Compound Name5,5-dimethyl-2-(trifluoromethyl)hex-1-en-3-one
PubChem CID140721680
Molecular FormulaC9H13F3O
Molecular Weight194.20 g/mol
Exact Mass194.09
IUPAC Name5,5-dimethyl-2-(trifluoromethyl)hex-1-en-3-one
SMILESC=C(C(=O)CC(C)(C)C)C(F)(F)F
InChIInChI=1S/C9H13F3O/c1-6(9(10,11)12)7(13)5-8(2,3)4/h1,5H2,2-4H3
InChIKeyJLUYACQBVGZWMV-UHFFFAOYSA-N
XLogP3.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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

1,1,1-Trifluoro-3,3,4-trimethyl-4-penten-2-one
CID 15182716
2-(Trifluoromethyl)hex-1-en-3-one
CID 20802289
6,6,6-Trifluoro-2-methylhex-1-en-3-one
CID 79954753
5,5-Difluoro-2-methylhex-1-en-3-one
CID 89504595
1,1,1-Trifluoro-5,5-dimethyl-3-methylidenehexane-2,4-dione
CID 89519413
4-Methyl-2-(trifluoromethyl)pent-1-en-3-one
CID 90085029
2,2-Difluoro-6,6-dimethyl-4-methylideneheptane-3,5-dione
CID 90444882
2-Methyl-1-[1-(trifluoromethyl)cyclopropyl]prop-2-en-1-one
CID 90867347
(E)-1-fluoro-2,4,4-trimethylpent-1-en-3-one
CID 126620923
4,4-Dimethyl-2-(trifluoromethyl)pent-1-en-3-one
CID 130564702
4,4-Dimethyl-2-(trifluoromethyl)hex-1-en-3-one
CID 134267480
6,6-Difluoro-2-methylhex-1-en-3-one
CID 138702375

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(trifluoromethyl)hex-1-en-3-one?
The IUPAC name of 5,5-dimethyl-2-(trifluoromethyl)hex-1-en-3-one (CID 140721680) is 5,5-dimethyl-2-(trifluoromethyl)hex-1-en-3-one.
What is the SMILES notation for 5,5-dimethyl-2-(trifluoromethyl)hex-1-en-3-one?
The canonical SMILES for 5,5-dimethyl-2-(trifluoromethyl)hex-1-en-3-one is C=C(C(=O)CC(C)(C)C)C(F)(F)F.
What is the InChIKey of 5,5-dimethyl-2-(trifluoromethyl)hex-1-en-3-one?
The InChIKey is JLUYACQBVGZWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O/c1-6(9(10,11)12)7(13)5-8(2,3)4/h1,5H2,2-4H3.
What are the key properties of 5,5-dimethyl-2-(trifluoromethyl)hex-1-en-3-one?
5,5-dimethyl-2-(trifluoromethyl)hex-1-en-3-one has a molecular weight of 194.20 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(trifluoromethyl)hex-1-en-3-one is sourced from PubChem (CID 140721680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).