3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride

C8H5ClF4O — CID 174313050

IUPAC3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride
SMILESO=C(Cl)C1C=C(F)C=C(C(F)(F)F)C1
InChIInChI=1S/C8H5ClF4O/c9-7(14)4-1-5(8(11,12)13)3-6(10)2-4/h2-4H,1H2
InChIKeyLIKYTDVOTNMFOL-UHFFFAOYSA-N
MW228.57 g/mol
LogP3.11
Rot. Bonds1

About 3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride

3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride (PubChem CID 174313050) has the molecular formula C8H5ClF4O and a molecular weight of 228.57 g/mol. Its IUPAC name is 3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride.

Molecular Properties

Compound Name3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride
PubChem CID174313050
Molecular FormulaC8H5ClF4O
Molecular Weight228.57 g/mol
Exact Mass228.00
IUPAC Name3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride
SMILESO=C(Cl)C1C=C(F)C=C(C(F)(F)F)C1
InChIInChI=1S/C8H5ClF4O/c9-7(14)4-1-5(8(11,12)13)3-6(10)2-4/h2-4H,1H2
InChIKeyLIKYTDVOTNMFOL-UHFFFAOYSA-N
XLogP3.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.57
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride?
The IUPAC name of 3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride (CID 174313050) is 3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride.
What is the SMILES notation for 3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride?
The canonical SMILES for 3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride is O=C(Cl)C1C=C(F)C=C(C(F)(F)F)C1.
What is the InChIKey of 3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride?
The InChIKey is LIKYTDVOTNMFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF4O/c9-7(14)4-1-5(8(11,12)13)3-6(10)2-4/h2-4H,1H2.
What are the key properties of 3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride?
3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride has a molecular weight of 228.57 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carbonyl chloride is sourced from PubChem (CID 174313050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).