[4-fluoro-3-(trifluoromethyl)phenyl] (E)-6-oxohept-3-enoate

C14H12F4O3 — CID 118592802

IUPAC[4-fluoro-3-(trifluoromethyl)phenyl] (E)-6-oxohept-3-enoate
SMILESCC(=O)C/C=C/CC(=O)Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H12F4O3/c1-9(19)4-2-3-5-13(20)21-10-6-7-12(15)11(8-10)14(16,17)18/h2-3,6-8H,4-5H2,1H3/b3-2+
InChIKeyVCTIAYOVGQPYPG-NSCUHMNNSA-N
MW304.24 g/mol
LogP3.68
Rot. Bonds5

About [4-fluoro-3-(trifluoromethyl)phenyl] (E)-6-oxohept-3-enoate

[4-fluoro-3-(trifluoromethyl)phenyl] (E)-6-oxohept-3-enoate (PubChem CID 118592802) has the molecular formula C14H12F4O3 and a molecular weight of 304.24 g/mol. Its IUPAC name is [4-fluoro-3-(trifluoromethyl)phenyl] (E)-6-oxohept-3-enoate.

Molecular Properties

Compound Name[4-fluoro-3-(trifluoromethyl)phenyl] (E)-6-oxohept-3-enoate
PubChem CID118592802
Molecular FormulaC14H12F4O3
Molecular Weight304.24 g/mol
Exact Mass304.07
IUPAC Name[4-fluoro-3-(trifluoromethyl)phenyl] (E)-6-oxohept-3-enoate
SMILESCC(=O)C/C=C/CC(=O)Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H12F4O3/c1-9(19)4-2-3-5-13(20)21-10-6-7-12(15)11(8-10)14(16,17)18/h2-3,6-8H,4-5H2,1H3/b3-2+
InChIKeyVCTIAYOVGQPYPG-NSCUHMNNSA-N
XLogP3.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis[4-fluoro-3-(trifluoromethyl)phenyl] heptanedioate
CID 118593253
6-O-[4-chloro-3-(trifluoromethyl)phenyl] 1-O-[4-fluoro-3-(trifluoromethyl)phenyl] hexanedioate
CID 118593255
[4-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
CID 118593314
[4-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroethyl carbonate
CID 118593360
[4-chloro-3-(trifluoromethyl)phenyl] 6-oxoheptanoate
CID 118592799
4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enoic acid
CID 170484034
2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoyl chloride
CID 14391759
3-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methylpropanoic acid
CID 102746826
methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-enoate
CID 170501385
ethyl (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoate
CID 168869982
(2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]-4-oxobutanoic acid
CID 156827583
[4-fluoro-3-(trifluoromethyl)phenyl] prop-1-ene-2-sulfonate
CID 118593226

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(trifluoromethyl)phenyl] (E)-6-oxohept-3-enoate?
The IUPAC name of [4-fluoro-3-(trifluoromethyl)phenyl] (E)-6-oxohept-3-enoate (CID 118592802) is [4-fluoro-3-(trifluoromethyl)phenyl] (E)-6-oxohept-3-enoate.
What is the SMILES notation for [4-fluoro-3-(trifluoromethyl)phenyl] (E)-6-oxohept-3-enoate?
The canonical SMILES for [4-fluoro-3-(trifluoromethyl)phenyl] (E)-6-oxohept-3-enoate is CC(=O)C/C=C/CC(=O)Oc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of [4-fluoro-3-(trifluoromethyl)phenyl] (E)-6-oxohept-3-enoate?
The InChIKey is VCTIAYOVGQPYPG-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H12F4O3/c1-9(19)4-2-3-5-13(20)21-10-6-7-12(15)11(8-10)14(16,17)18/h2-3,6-8H,4-5H2,1H3/b3-2+.
What are the key properties of [4-fluoro-3-(trifluoromethyl)phenyl] (E)-6-oxohept-3-enoate?
[4-fluoro-3-(trifluoromethyl)phenyl] (E)-6-oxohept-3-enoate has a molecular weight of 304.24 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(trifluoromethyl)phenyl] (E)-6-oxohept-3-enoate is sourced from PubChem (CID 118592802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).