2-chloro-4-methoxy-6-(trifluoromethyl)benzoyl chloride

C9H5Cl2F3O2 — CID 171002954

IUPAC2-chloro-4-methoxy-6-(trifluoromethyl)benzoyl chloride
SMILESCOc1cc(Cl)c(C(=O)Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H5Cl2F3O2/c1-16-4-2-5(9(12,13)14)7(8(11)15)6(10)3-4/h2-3H,1H3
InChIKeyYAQJLZUEEBYPRG-UHFFFAOYSA-N
MW273.04 g/mol
LogP3.75
Rot. Bonds2

About 2-chloro-4-methoxy-6-(trifluoromethyl)benzoyl chloride

2-chloro-4-methoxy-6-(trifluoromethyl)benzoyl chloride (PubChem CID 171002954) has the molecular formula C9H5Cl2F3O2 and a molecular weight of 273.04 g/mol. Its IUPAC name is 2-chloro-4-methoxy-6-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name2-chloro-4-methoxy-6-(trifluoromethyl)benzoyl chloride
PubChem CID171002954
Molecular FormulaC9H5Cl2F3O2
Molecular Weight273.04 g/mol
Exact Mass271.96
IUPAC Name2-chloro-4-methoxy-6-(trifluoromethyl)benzoyl chloride
SMILESCOc1cc(Cl)c(C(=O)Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H5Cl2F3O2/c1-16-4-2-5(9(12,13)14)7(8(11)15)6(10)3-4/h2-3H,1H3
InChIKeyYAQJLZUEEBYPRG-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.04
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-methoxy-2,6-bis(trifluoromethyl)phenyl]ethanone
CID 134640576
methyl 4-methoxy-2,6-bis(trifluoromethyl)benzoate
CID 15370697
1-[2-chloro-5-methoxy-3-(trifluoromethyl)phenyl]ethanone
CID 119022399
6-chloro-2-methoxy-3-(trifluoromethyl)benzoyl chloride
CID 171002787
4-methoxy-2,6-bis(trifluoromethyl)phenol
CID 134639085
[2-chloro-4-methoxy-6-(trifluoromethyl)phenyl]methanamine
CID 171021002
1-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]ethanone
CID 84706488
4-methoxy-2,6-dimethylbenzoyl chloride
CID 12624144
2,6-dichloro-4-methoxy-N-methylsulfanylbenzamide
CID 134419068
4-bromo-2,6-bis(trifluoromethyl)benzoyl chloride
CID 134618372
1-[2-hydroxy-5-methoxy-3-(trifluoromethyl)phenyl]ethanone
CID 84796758
3-chloro-6-methoxy-2-(trifluoromethyl)benzoyl chloride
CID 171002680

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methoxy-6-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 2-chloro-4-methoxy-6-(trifluoromethyl)benzoyl chloride (CID 171002954) is 2-chloro-4-methoxy-6-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 2-chloro-4-methoxy-6-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 2-chloro-4-methoxy-6-(trifluoromethyl)benzoyl chloride is COc1cc(Cl)c(C(=O)Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-4-methoxy-6-(trifluoromethyl)benzoyl chloride?
The InChIKey is YAQJLZUEEBYPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2F3O2/c1-16-4-2-5(9(12,13)14)7(8(11)15)6(10)3-4/h2-3H,1H3.
What are the key properties of 2-chloro-4-methoxy-6-(trifluoromethyl)benzoyl chloride?
2-chloro-4-methoxy-6-(trifluoromethyl)benzoyl chloride has a molecular weight of 273.04 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methoxy-6-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 171002954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).