2-(2,3,4-trifluorophenyl)benzoyl chloride

C13H6ClF3O — CID 87480347

IUPAC2-(2,3,4-trifluorophenyl)benzoyl chloride
SMILESO=C(Cl)c1ccccc1-c1ccc(F)c(F)c1F
InChIInChI=1S/C13H6ClF3O/c14-13(18)9-4-2-1-3-7(9)8-5-6-10(15)12(17)11(8)16/h1-6H
InChIKeySPTWSFBUJHQAGX-UHFFFAOYSA-N
MW270.64 g/mol
LogP4.15
Rot. Bonds2

About 2-(2,3,4-trifluorophenyl)benzoyl chloride

2-(2,3,4-trifluorophenyl)benzoyl chloride (PubChem CID 87480347) has the molecular formula C13H6ClF3O and a molecular weight of 270.64 g/mol. Its IUPAC name is 2-(2,3,4-trifluorophenyl)benzoyl chloride.

Molecular Properties

Compound Name2-(2,3,4-trifluorophenyl)benzoyl chloride
PubChem CID87480347
Molecular FormulaC13H6ClF3O
Molecular Weight270.64 g/mol
Exact Mass270.01
IUPAC Name2-(2,3,4-trifluorophenyl)benzoyl chloride
SMILESO=C(Cl)c1ccccc1-c1ccc(F)c(F)c1F
InChIInChI=1S/C13H6ClF3O/c14-13(18)9-4-2-1-3-7(9)8-5-6-10(15)12(17)11(8)16/h1-6H
InChIKeySPTWSFBUJHQAGX-UHFFFAOYSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.64
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4-trifluorophenyl)benzoyl chloride?
The IUPAC name of 2-(2,3,4-trifluorophenyl)benzoyl chloride (CID 87480347) is 2-(2,3,4-trifluorophenyl)benzoyl chloride.
What is the SMILES notation for 2-(2,3,4-trifluorophenyl)benzoyl chloride?
The canonical SMILES for 2-(2,3,4-trifluorophenyl)benzoyl chloride is O=C(Cl)c1ccccc1-c1ccc(F)c(F)c1F.
What is the InChIKey of 2-(2,3,4-trifluorophenyl)benzoyl chloride?
The InChIKey is SPTWSFBUJHQAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF3O/c14-13(18)9-4-2-1-3-7(9)8-5-6-10(15)12(17)11(8)16/h1-6H.
What are the key properties of 2-(2,3,4-trifluorophenyl)benzoyl chloride?
2-(2,3,4-trifluorophenyl)benzoyl chloride has a molecular weight of 270.64 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4-trifluorophenyl)benzoyl chloride is sourced from PubChem (CID 87480347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).