5-bromo-3-methoxy-2-(trifluoromethyl)benzoyl chloride

C9H5BrClF3O2 — CID 171003829

IUPAC5-bromo-3-methoxy-2-(trifluoromethyl)benzoyl chloride
SMILESCOc1cc(Br)cc(C(=O)Cl)c1C(F)(F)F
InChIInChI=1S/C9H5BrClF3O2/c1-16-6-3-4(10)2-5(8(11)15)7(6)9(12,13)14/h2-3H,1H3
InChIKeyZVVJIXFEEKTGEO-UHFFFAOYSA-N
MW317.49 g/mol
LogP3.86
Rot. Bonds2

About 5-bromo-3-methoxy-2-(trifluoromethyl)benzoyl chloride

5-bromo-3-methoxy-2-(trifluoromethyl)benzoyl chloride (PubChem CID 171003829) has the molecular formula C9H5BrClF3O2 and a molecular weight of 317.49 g/mol. Its IUPAC name is 5-bromo-3-methoxy-2-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name5-bromo-3-methoxy-2-(trifluoromethyl)benzoyl chloride
PubChem CID171003829
Molecular FormulaC9H5BrClF3O2
Molecular Weight317.49 g/mol
Exact Mass315.91
IUPAC Name5-bromo-3-methoxy-2-(trifluoromethyl)benzoyl chloride
SMILESCOc1cc(Br)cc(C(=O)Cl)c1C(F)(F)F
InChIInChI=1S/C9H5BrClF3O2/c1-16-6-3-4(10)2-5(8(11)15)7(6)9(12,13)14/h2-3H,1H3
InChIKeyZVVJIXFEEKTGEO-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.49
LogP ≤ 53.86
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

2-fluoro-3-methoxy-5-(trifluoromethyl)benzoyl chloride
CID 171020416
1-[5-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 131526444
5-bromo-1-(bromomethyl)-3-methoxy-2-(trifluoromethyl)benzene
CID 171004035
1-(2-amino-5-bromo-3-methoxyphenyl)ethanone
CID 118922526
2-chloro-1-[5-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 171028469
3-chloro-6-methoxy-2-(trifluoromethyl)benzoyl chloride
CID 171002680
2-methoxy-5-[4-(trifluoromethyl)phenyl]benzoyl chloride
CID 86032170
2-formyl-4-methoxy-5-(trifluoromethyl)benzoyl chloride
CID 171023863
1-(4-bromo-2,6-dimethoxyphenyl)-4,4,4-trifluorobutan-1-one
CID 158326677
1-[2-bromo-4-methoxy-3-(trifluoromethyl)phenyl]ethanone
CID 171008290
5-bromo-3-chloro-2-(trifluoromethoxy)benzoyl chloride
CID 151998329
1-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-chloroethanone
CID 131289600

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methoxy-2-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 5-bromo-3-methoxy-2-(trifluoromethyl)benzoyl chloride (CID 171003829) is 5-bromo-3-methoxy-2-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 5-bromo-3-methoxy-2-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 5-bromo-3-methoxy-2-(trifluoromethyl)benzoyl chloride is COc1cc(Br)cc(C(=O)Cl)c1C(F)(F)F.
What is the InChIKey of 5-bromo-3-methoxy-2-(trifluoromethyl)benzoyl chloride?
The InChIKey is ZVVJIXFEEKTGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClF3O2/c1-16-6-3-4(10)2-5(8(11)15)7(6)9(12,13)14/h2-3H,1H3.
What are the key properties of 5-bromo-3-methoxy-2-(trifluoromethyl)benzoyl chloride?
5-bromo-3-methoxy-2-(trifluoromethyl)benzoyl chloride has a molecular weight of 317.49 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methoxy-2-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 171003829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).