3-(trifluoromethoxy)benzoyl chloride

C8H4ClF3O2 — CID 522854

IUPAC3-(trifluoromethoxy)benzoyl chloride
SMILESO=C(Cl)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C8H4ClF3O2/c9-7(13)5-2-1-3-6(4-5)14-8(10,11)12/h1-4H
InChIKeyMGKIOAXLPYJSMU-UHFFFAOYSA-N
MW224.57 g/mol
LogP2.96
Rot. Bonds2

About 3-(trifluoromethoxy)benzoyl chloride

3-(trifluoromethoxy)benzoyl chloride (PubChem CID 522854) has the molecular formula C8H4ClF3O2 and a molecular weight of 224.57 g/mol. Its IUPAC name is 3-(trifluoromethoxy)benzoyl chloride.

Molecular Properties

Compound Name3-(trifluoromethoxy)benzoyl chloride
PubChem CID522854
Molecular FormulaC8H4ClF3O2
Molecular Weight224.57 g/mol
Exact Mass223.99
IUPAC Name3-(trifluoromethoxy)benzoyl chloride
SMILESO=C(Cl)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C8H4ClF3O2/c9-7(13)5-2-1-3-6(4-5)14-8(10,11)12/h1-4H
InChIKeyMGKIOAXLPYJSMU-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.57
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(trifluoromethoxy)benzoyl chloride?
The IUPAC name of 3-(trifluoromethoxy)benzoyl chloride (CID 522854) is 3-(trifluoromethoxy)benzoyl chloride.
What is the SMILES notation for 3-(trifluoromethoxy)benzoyl chloride?
The canonical SMILES for 3-(trifluoromethoxy)benzoyl chloride is O=C(Cl)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-(trifluoromethoxy)benzoyl chloride?
The InChIKey is MGKIOAXLPYJSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3O2/c9-7(13)5-2-1-3-6(4-5)14-8(10,11)12/h1-4H.
What are the key properties of 3-(trifluoromethoxy)benzoyl chloride?
3-(trifluoromethoxy)benzoyl chloride has a molecular weight of 224.57 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethoxy)benzoyl chloride is sourced from PubChem (CID 522854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).