3-fluoro-4-methyl-3-(trifluoromethyl)pent-4-en-2-one

C7H8F4O — CID 123794732

IUPAC3-fluoro-4-methyl-3-(trifluoromethyl)pent-4-en-2-one
SMILESC=C(C)C(F)(C(C)=O)C(F)(F)F
InChIInChI=1S/C7H8F4O/c1-4(2)6(8,5(3)12)7(9,10)11/h1H2,2-3H3
InChIKeyPXQMZLCLQVSKQW-UHFFFAOYSA-N
MW184.13 g/mol
LogP2.42
Rot. Bonds2

About 3-fluoro-4-methyl-3-(trifluoromethyl)pent-4-en-2-one

3-fluoro-4-methyl-3-(trifluoromethyl)pent-4-en-2-one (PubChem CID 123794732) has the molecular formula C7H8F4O and a molecular weight of 184.13 g/mol. Its IUPAC name is 3-fluoro-4-methyl-3-(trifluoromethyl)pent-4-en-2-one.

Molecular Properties

Compound Name3-fluoro-4-methyl-3-(trifluoromethyl)pent-4-en-2-one
PubChem CID123794732
Molecular FormulaC7H8F4O
Molecular Weight184.13 g/mol
Exact Mass184.05
IUPAC Name3-fluoro-4-methyl-3-(trifluoromethyl)pent-4-en-2-one
SMILESC=C(C)C(F)(C(C)=O)C(F)(F)F
InChIInChI=1S/C7H8F4O/c1-4(2)6(8,5(3)12)7(9,10)11/h1H2,2-3H3
InChIKeyPXQMZLCLQVSKQW-UHFFFAOYSA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.13
LogP ≤ 52.42
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

(3S)-1,1,1-trifluoro-3,4-dimethylpent-4-en-2-one
CID 15939368
1,1,1-Trifluoro-3,4-dimethylpent-4-en-2-one
CID 21729574
1,1,1-Trifluoro-3,3,4-trimethyl-4-penten-2-one
CID 15182716
5,5-Difluoro-4-methylpent-4-en-2-one
CID 20758168
(3-Allyl-)heptafluorobutan-2-one
CID 22074693
1,1,1-Trifluoro-4-methylpent-4-en-2-one
CID 79178673
3-(Trifluoromethyl)hex-5-en-2-one
CID 85989638
1,1,1-Trifluoro-4-(trifluoromethyl)pent-4-en-2-one
CID 89175195
4,4,5,5-Tetrafluoro-2-methylhex-1-en-3-one
CID 122425186
3,3-Difluoro-4-methylpent-4-en-2-one
CID 138749678
1,1,1-Trifluoro-3-methylhex-5-en-2-one
CID 142212727
3,3-Difluoro-5-methylhex-5-en-2-one
CID 159283552

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-3-(trifluoromethyl)pent-4-en-2-one?
The IUPAC name of 3-fluoro-4-methyl-3-(trifluoromethyl)pent-4-en-2-one (CID 123794732) is 3-fluoro-4-methyl-3-(trifluoromethyl)pent-4-en-2-one.
What is the SMILES notation for 3-fluoro-4-methyl-3-(trifluoromethyl)pent-4-en-2-one?
The canonical SMILES for 3-fluoro-4-methyl-3-(trifluoromethyl)pent-4-en-2-one is C=C(C)C(F)(C(C)=O)C(F)(F)F.
What is the InChIKey of 3-fluoro-4-methyl-3-(trifluoromethyl)pent-4-en-2-one?
The InChIKey is PXQMZLCLQVSKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F4O/c1-4(2)6(8,5(3)12)7(9,10)11/h1H2,2-3H3.
What are the key properties of 3-fluoro-4-methyl-3-(trifluoromethyl)pent-4-en-2-one?
3-fluoro-4-methyl-3-(trifluoromethyl)pent-4-en-2-one has a molecular weight of 184.13 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-3-(trifluoromethyl)pent-4-en-2-one is sourced from PubChem (CID 123794732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).