3-bromo-2-fluoro-4-(trifluoromethyl)benzoyl chloride

C8H2BrClF4O — CID 171008057

IUPAC3-bromo-2-fluoro-4-(trifluoromethyl)benzoyl chloride
SMILESO=C(Cl)c1ccc(C(F)(F)F)c(Br)c1F
InChIInChI=1S/C8H2BrClF4O/c9-5-4(8(12,13)14)2-1-3(6(5)11)7(10)15/h1-2H
InChIKeyHHHFMVNKQNJTBF-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.99
Rot. Bonds1

About 3-bromo-2-fluoro-4-(trifluoromethyl)benzoyl chloride

3-bromo-2-fluoro-4-(trifluoromethyl)benzoyl chloride (PubChem CID 171008057) has the molecular formula C8H2BrClF4O and a molecular weight of 305.45 g/mol. Its IUPAC name is 3-bromo-2-fluoro-4-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name3-bromo-2-fluoro-4-(trifluoromethyl)benzoyl chloride
PubChem CID171008057
Molecular FormulaC8H2BrClF4O
Molecular Weight305.45 g/mol
Exact Mass303.89
IUPAC Name3-bromo-2-fluoro-4-(trifluoromethyl)benzoyl chloride
SMILESO=C(Cl)c1ccc(C(F)(F)F)c(Br)c1F
InChIInChI=1S/C8H2BrClF4O/c9-5-4(8(12,13)14)2-1-3(6(5)11)7(10)15/h1-2H
InChIKeyHHHFMVNKQNJTBF-UHFFFAOYSA-N
XLogP3.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-bromo-2-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 171007548
3-cyano-2-fluoro-4-(trifluoromethyl)benzoyl chloride
CID 171017082
2-fluoro-3-(trifluoromethyl)benzoyl chloride
CID 2737559
1-[2-bromo-3-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 171007497
2-fluoro-3-[2-(trifluoromethyl)phenyl]benzoyl chloride
CID 134620153
3-amino-2-bromo-6-(trifluoromethyl)benzoyl chloride
CID 134624095
2-bromo-1-[3-bromo-2-hydroxy-4-(trifluoromethyl)phenyl]ethanone
CID 171007461
4-methyl-2-(trifluoromethyl)benzoyl chloride
CID 2775606
3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid
CID 86277703
bis[3-fluoro-2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 139698650
methyl 2-bromo-3-chloro-4-(trifluoromethyl)benzoate
CID 170996074
5-bromo-2-methyl-4-(trifluoromethyl)benzoyl chloride
CID 171009025

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluoro-4-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 3-bromo-2-fluoro-4-(trifluoromethyl)benzoyl chloride (CID 171008057) is 3-bromo-2-fluoro-4-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 3-bromo-2-fluoro-4-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 3-bromo-2-fluoro-4-(trifluoromethyl)benzoyl chloride is O=C(Cl)c1ccc(C(F)(F)F)c(Br)c1F.
What is the InChIKey of 3-bromo-2-fluoro-4-(trifluoromethyl)benzoyl chloride?
The InChIKey is HHHFMVNKQNJTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrClF4O/c9-5-4(8(12,13)14)2-1-3(6(5)11)7(10)15/h1-2H.
What are the key properties of 3-bromo-2-fluoro-4-(trifluoromethyl)benzoyl chloride?
3-bromo-2-fluoro-4-(trifluoromethyl)benzoyl chloride has a molecular weight of 305.45 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluoro-4-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 171008057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).