1-cyclobutyl-2-ethyl-4,4,4-trifluorobutane-1,3-dione

C10H13F3O2 — CID 165474183

IUPAC1-cyclobutyl-2-ethyl-4,4,4-trifluorobutane-1,3-dione
SMILESCCC(C(=O)C1CCC1)C(=O)C(F)(F)F
InChIInChI=1S/C10H13F3O2/c1-2-7(9(15)10(11,12)13)8(14)6-4-3-5-6/h6-7H,2-5H2,1H3
InChIKeyNJZQOFNEHPYGME-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.51
Rot. Bonds4

About 1-cyclobutyl-2-ethyl-4,4,4-trifluorobutane-1,3-dione

1-cyclobutyl-2-ethyl-4,4,4-trifluorobutane-1,3-dione (PubChem CID 165474183) has the molecular formula C10H13F3O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is 1-cyclobutyl-2-ethyl-4,4,4-trifluorobutane-1,3-dione.

Molecular Properties

Compound Name1-cyclobutyl-2-ethyl-4,4,4-trifluorobutane-1,3-dione
PubChem CID165474183
Molecular FormulaC10H13F3O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Name1-cyclobutyl-2-ethyl-4,4,4-trifluorobutane-1,3-dione
SMILESCCC(C(=O)C1CCC1)C(=O)C(F)(F)F
InChIInChI=1S/C10H13F3O2/c1-2-7(9(15)10(11,12)13)8(14)6-4-3-5-6/h6-7H,2-5H2,1H3
InChIKeyNJZQOFNEHPYGME-UHFFFAOYSA-N
XLogP2.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-2-ethyl-4,4-difluoropentane-1,3-dione
CID 165474309
1-cyclopropyl-2-ethyl-4,4-dimethylpentane-1,3-dione
CID 165474705
2-(cyclohexanecarbonyl)butanoic acid
CID 54295609
3-ethyl-1,1,1-trifluoropentane-2,4-dione
CID 139762441
methyl 2-(cyclobutanecarbonyl)-5,5,5-trifluoro-4-oxopentanoate
CID 165483335
1-cyclobutyl-2-methylbutan-1-one
CID 79446135
(2S)-1-cyclobutyl-2-methylbutan-1-one
CID 142214969
1,3-di(cyclobutyl)-2-methylpropane-1,3-dione
CID 165484396
1-cyclopentyl-2-ethyl-3-methylbutan-1-one
CID 134474647
2-methyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-one
CID 105119465
1-cyclopropyl-2-ethyl-5-methoxypentane-1,3-dione
CID 165475194
ethyl 2-(cyclooctanecarbonyl)pentanoate
CID 83043739

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-ethyl-4,4,4-trifluorobutane-1,3-dione?
The IUPAC name of 1-cyclobutyl-2-ethyl-4,4,4-trifluorobutane-1,3-dione (CID 165474183) is 1-cyclobutyl-2-ethyl-4,4,4-trifluorobutane-1,3-dione.
What is the SMILES notation for 1-cyclobutyl-2-ethyl-4,4,4-trifluorobutane-1,3-dione?
The canonical SMILES for 1-cyclobutyl-2-ethyl-4,4,4-trifluorobutane-1,3-dione is CCC(C(=O)C1CCC1)C(=O)C(F)(F)F.
What is the InChIKey of 1-cyclobutyl-2-ethyl-4,4,4-trifluorobutane-1,3-dione?
The InChIKey is NJZQOFNEHPYGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O2/c1-2-7(9(15)10(11,12)13)8(14)6-4-3-5-6/h6-7H,2-5H2,1H3.
What are the key properties of 1-cyclobutyl-2-ethyl-4,4,4-trifluorobutane-1,3-dione?
1-cyclobutyl-2-ethyl-4,4,4-trifluorobutane-1,3-dione has a molecular weight of 222.21 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-ethyl-4,4,4-trifluorobutane-1,3-dione is sourced from PubChem (CID 165474183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).