3-fluoro-4-(trifluoromethyl)benzoyl chloride

C8H3ClF4O — CID 2734709

IUPAC3-fluoro-4-(trifluoromethyl)benzoyl chloride
SMILESO=C(Cl)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C8H3ClF4O/c9-7(14)4-1-2-5(6(10)3-4)8(11,12)13/h1-3H
InChIKeyDPDAEMNQJYDHRQ-UHFFFAOYSA-N
MW226.56 g/mol
LogP3.22
Rot. Bonds1

About 3-fluoro-4-(trifluoromethyl)benzoyl chloride

3-fluoro-4-(trifluoromethyl)benzoyl chloride (PubChem CID 2734709) has the molecular formula C8H3ClF4O and a molecular weight of 226.56 g/mol. Its IUPAC name is 3-fluoro-4-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name3-fluoro-4-(trifluoromethyl)benzoyl chloride
PubChem CID2734709
Molecular FormulaC8H3ClF4O
Molecular Weight226.56 g/mol
Exact Mass225.98
IUPAC Name3-fluoro-4-(trifluoromethyl)benzoyl chloride
SMILESO=C(Cl)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C8H3ClF4O/c9-7(14)4-1-2-5(6(10)3-4)8(11,12)13/h1-3H
InChIKeyDPDAEMNQJYDHRQ-UHFFFAOYSA-N
XLogP3.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.56
LogP ≤ 53.22
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-4-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 3-fluoro-4-(trifluoromethyl)benzoyl chloride (CID 2734709) is 3-fluoro-4-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 3-fluoro-4-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 3-fluoro-4-(trifluoromethyl)benzoyl chloride is O=C(Cl)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 3-fluoro-4-(trifluoromethyl)benzoyl chloride?
The InChIKey is DPDAEMNQJYDHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF4O/c9-7(14)4-1-2-5(6(10)3-4)8(11,12)13/h1-3H.
What are the key properties of 3-fluoro-4-(trifluoromethyl)benzoyl chloride?
3-fluoro-4-(trifluoromethyl)benzoyl chloride has a molecular weight of 226.56 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 2734709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).