1-cyclopropyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]propane-1,3-dione

C13H10F4O2 — CID 67614021

IUPAC1-cyclopropyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]propane-1,3-dione
SMILESO=C(CC(=O)C1CC1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H10F4O2/c14-10-4-3-8(5-9(10)13(15,16)17)12(19)6-11(18)7-1-2-7/h3-5,7H,1-2,6H2
InChIKeyJNOAOXXYVXGJIY-UHFFFAOYSA-N
MW274.21 g/mol
LogP3.40
Rot. Bonds4

About 1-cyclopropyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]propane-1,3-dione

1-cyclopropyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]propane-1,3-dione (PubChem CID 67614021) has the molecular formula C13H10F4O2 and a molecular weight of 274.21 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]propane-1,3-dione
PubChem CID67614021
Molecular FormulaC13H10F4O2
Molecular Weight274.21 g/mol
Exact Mass274.06
IUPAC Name1-cyclopropyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]propane-1,3-dione
SMILESO=C(CC(=O)C1CC1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H10F4O2/c14-10-4-3-8(5-9(10)13(15,16)17)12(19)6-11(18)7-1-2-7/h3-5,7H,1-2,6H2
InChIKeyJNOAOXXYVXGJIY-UHFFFAOYSA-N
XLogP3.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 53.40
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

2-cyclopentyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 114969279
2-cyclohexyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 114967621
1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 114961945
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 84698309
2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 66649987
2-(ethylamino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 107290933
N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 47081962
N-(1-amino-2-cyclopropylpropan-2-yl)-4-fluoro-3-(trifluoromethyl)benzamide
CID 81486981
4-fluoro-3-(trifluoromethyl)benzoate
CID 6921666
N-[2-(aminomethyl)cyclohexyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 119611820
3-(dimethylamino)-1-[4-fluoro-3-(trifluoromethyl)phenyl]propan-1-one
CID 107288258
dimethyl 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioate
CID 137473779

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]propane-1,3-dione (CID 67614021) is 1-cyclopropyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]propane-1,3-dione is O=C(CC(=O)C1CC1)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 1-cyclopropyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]propane-1,3-dione?
The InChIKey is JNOAOXXYVXGJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4O2/c14-10-4-3-8(5-9(10)13(15,16)17)12(19)6-11(18)7-1-2-7/h3-5,7H,1-2,6H2.
What are the key properties of 1-cyclopropyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]propane-1,3-dione?
1-cyclopropyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]propane-1,3-dione has a molecular weight of 274.21 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]propane-1,3-dione is sourced from PubChem (CID 67614021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).