1,1,1-trifluoro-3-prop-2-enylpentane-2,4-dione

C8H9F3O2 — CID 550413

IUPAC1,1,1-trifluoro-3-prop-2-enylpentane-2,4-dione
SMILESC=CCC(C(C)=O)C(=O)C(F)(F)F
InChIInChI=1S/C8H9F3O2/c1-3-4-6(5(2)12)7(13)8(9,10)11/h3,6H,1,4H2,2H3
InChIKeyJVTCIZSXUBZKKJ-UHFFFAOYSA-N
MW194.15 g/mol
LogP1.90
Rot. Bonds4

About 1,1,1-trifluoro-3-prop-2-enylpentane-2,4-dione

1,1,1-trifluoro-3-prop-2-enylpentane-2,4-dione (PubChem CID 550413) has the molecular formula C8H9F3O2 and a molecular weight of 194.15 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-prop-2-enylpentane-2,4-dione.

Molecular Properties

Compound Name1,1,1-trifluoro-3-prop-2-enylpentane-2,4-dione
PubChem CID550413
Molecular FormulaC8H9F3O2
Molecular Weight194.15 g/mol
Exact Mass194.06
IUPAC Name1,1,1-trifluoro-3-prop-2-enylpentane-2,4-dione
SMILESC=CCC(C(C)=O)C(=O)C(F)(F)F
InChIInChI=1S/C8H9F3O2/c1-3-4-6(5(2)12)7(13)8(9,10)11/h3,6H,1,4H2,2H3
InChIKeyJVTCIZSXUBZKKJ-UHFFFAOYSA-N
XLogP1.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 51.90
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'}

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Related Compounds

2,4-Pentanedione, 3-(2-propenyl)-
CID 19023
(E)-5-acetyl-1,1,1-trifluorohept-3-ene-2,6-dione
CID 15446445
2,4-Pentanedione, 3-(1-methyl-2-propenyl)-
CID 538598
Vinyl acetylacetone
CID 88695097
(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
1,1,1,5,5,5-Hexafluoro-3-prop-2-enylpentane-2,4-dione
CID 14573430
1,1,1-Trifluoro-3-methyl-3-prop-2-enylhex-5-en-2-one
CID 21062442
1,1,1,5,5,5-Hexafluoro-3,3-bis(prop-2-enyl)pentane-2,4-dione
CID 58705070
(3S,5E)-3-methyl-6-(trifluoromethyl)nona-5,8-dien-2-one
CID 60018683
3-(Trifluoromethyl)hex-5-en-2-one
CID 85989638
5,6,6-Trifluoro-3-prop-2-enylhex-5-en-2-one
CID 88853531

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-prop-2-enylpentane-2,4-dione?
The IUPAC name of 1,1,1-trifluoro-3-prop-2-enylpentane-2,4-dione (CID 550413) is 1,1,1-trifluoro-3-prop-2-enylpentane-2,4-dione.
What is the SMILES notation for 1,1,1-trifluoro-3-prop-2-enylpentane-2,4-dione?
The canonical SMILES for 1,1,1-trifluoro-3-prop-2-enylpentane-2,4-dione is C=CCC(C(C)=O)C(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-prop-2-enylpentane-2,4-dione?
The InChIKey is JVTCIZSXUBZKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O2/c1-3-4-6(5(2)12)7(13)8(9,10)11/h3,6H,1,4H2,2H3.
What are the key properties of 1,1,1-trifluoro-3-prop-2-enylpentane-2,4-dione?
1,1,1-trifluoro-3-prop-2-enylpentane-2,4-dione has a molecular weight of 194.15 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-prop-2-enylpentane-2,4-dione is sourced from PubChem (CID 550413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).