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

C9H5Cl2F3O2 — CID 171002680

IUPAC3-chloro-6-methoxy-2-(trifluoromethyl)benzoyl chloride
SMILESCOc1ccc(Cl)c(C(F)(F)F)c1C(=O)Cl
InChIInChI=1S/C9H5Cl2F3O2/c1-16-5-3-2-4(10)7(9(12,13)14)6(5)8(11)15/h2-3H,1H3
InChIKeyXDXQICRSRVNZSQ-UHFFFAOYSA-N
MW273.04 g/mol
LogP3.75
Rot. Bonds2

About 3-chloro-6-methoxy-2-(trifluoromethyl)benzoyl chloride

3-chloro-6-methoxy-2-(trifluoromethyl)benzoyl chloride (PubChem CID 171002680) has the molecular formula C9H5Cl2F3O2 and a molecular weight of 273.04 g/mol. Its IUPAC name is 3-chloro-6-methoxy-2-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name3-chloro-6-methoxy-2-(trifluoromethyl)benzoyl chloride
PubChem CID171002680
Molecular FormulaC9H5Cl2F3O2
Molecular Weight273.04 g/mol
Exact Mass271.96
IUPAC Name3-chloro-6-methoxy-2-(trifluoromethyl)benzoyl chloride
SMILESCOc1ccc(Cl)c(C(F)(F)F)c1C(=O)Cl
InChIInChI=1S/C9H5Cl2F3O2/c1-16-5-3-2-4(10)7(9(12,13)14)6(5)8(11)15/h2-3H,1H3
InChIKeyXDXQICRSRVNZSQ-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

methyl 3,6-dichloro-2-(trifluoromethyl)benzoate
CID 167314115
1-[3,6-dichloro-2-(trifluoromethyl)phenyl]ethanone
CID 131524733
6-chloro-2-methoxy-3-(trifluoromethyl)benzoyl chloride
CID 171002787
1-[2-chloro-4-methoxy-3-(trifluoromethyl)phenyl]ethanone
CID 118999965
1-[6-methoxy-3-methyl-2-(trifluoromethyl)phenyl]ethanone
CID 170996815
methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate
CID 134645652
2-chloro-1-[2-chloro-3-methoxy-6-(trifluoromethyl)phenyl]ethanone
CID 171030166
4-chloro-2-(3,5-dimethoxybenzoyl)-3-(trifluoromethyl)benzaldehyde
CID 140507909
ethyl 3-chloro-2,6-bis(trifluoromethyl)benzoate
CID 167314000
1-[4-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 118827634
1-[6-iodo-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 131309529
2-chloro-4-methoxy-6-(trifluoromethyl)benzoyl chloride
CID 171002954

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methoxy-2-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 3-chloro-6-methoxy-2-(trifluoromethyl)benzoyl chloride (CID 171002680) is 3-chloro-6-methoxy-2-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 3-chloro-6-methoxy-2-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 3-chloro-6-methoxy-2-(trifluoromethyl)benzoyl chloride is COc1ccc(Cl)c(C(F)(F)F)c1C(=O)Cl.
What is the InChIKey of 3-chloro-6-methoxy-2-(trifluoromethyl)benzoyl chloride?
The InChIKey is XDXQICRSRVNZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2F3O2/c1-16-5-3-2-4(10)7(9(12,13)14)6(5)8(11)15/h2-3H,1H3.
What are the key properties of 3-chloro-6-methoxy-2-(trifluoromethyl)benzoyl chloride?
3-chloro-6-methoxy-2-(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 3-chloro-6-methoxy-2-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 171002680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).