4-bromo-2,6-bis(trifluoromethyl)benzoyl chloride

C9H2BrClF6O — CID 134618372

IUPAC4-bromo-2,6-bis(trifluoromethyl)benzoyl chloride
SMILESO=C(Cl)c1c(C(F)(F)F)cc(Br)cc1C(F)(F)F
InChIInChI=1S/C9H2BrClF6O/c10-3-1-4(8(12,13)14)6(7(11)18)5(2-3)9(15,16)17/h1-2H
InChIKeyHHZLOXVSEVYSQR-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.87
Rot. Bonds1

About 4-bromo-2,6-bis(trifluoromethyl)benzoyl chloride

4-bromo-2,6-bis(trifluoromethyl)benzoyl chloride (PubChem CID 134618372) has the molecular formula C9H2BrClF6O and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-bromo-2,6-bis(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name4-bromo-2,6-bis(trifluoromethyl)benzoyl chloride
PubChem CID134618372
Molecular FormulaC9H2BrClF6O
Molecular Weight355.46 g/mol
Exact Mass353.89
IUPAC Name4-bromo-2,6-bis(trifluoromethyl)benzoyl chloride
SMILESO=C(Cl)c1c(C(F)(F)F)cc(Br)cc1C(F)(F)F
InChIInChI=1S/C9H2BrClF6O/c10-3-1-4(8(12,13)14)6(7(11)18)5(2-3)9(15,16)17/h1-2H
InChIKeyHHZLOXVSEVYSQR-UHFFFAOYSA-N
XLogP4.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.87
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-[5-bromo-2-chloro-3-(trifluoromethyl)phenyl]ethanone
CID 121227620
3-amino-2-bromo-6-(trifluoromethyl)benzoyl chloride
CID 134624095
2-formyl-4-iodo-6-(trifluoromethyl)benzoyl chloride
CID 171021154
2-hydroxy-3,6-bis(trifluoromethyl)benzoyl chloride
CID 134639153
2-chloro-4-methoxy-6-(trifluoromethyl)benzoyl chloride
CID 171002954
1-[5-bromo-2,3-bis(trifluoromethyl)phenyl]ethanone
CID 118809446
5-bromo-2-methyl-4-(trifluoromethyl)benzoyl chloride
CID 171009025
6-bromo-2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 171002482
5-bromo-2-fluoro-3-(trifluoromethyl)phenol
CID 125116389
5-bromo-1-chloro-2-fluoro-3-(trifluoromethyl)benzene
CID 45358382
N-[4-bromo-2-fluoro-6-(trifluoromethyl)phenyl]acetamide
CID 19810893
3-bromo-2-fluoro-4-(trifluoromethyl)benzoyl chloride
CID 171008057

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-bis(trifluoromethyl)benzoyl chloride?
The IUPAC name of 4-bromo-2,6-bis(trifluoromethyl)benzoyl chloride (CID 134618372) is 4-bromo-2,6-bis(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 4-bromo-2,6-bis(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 4-bromo-2,6-bis(trifluoromethyl)benzoyl chloride is O=C(Cl)c1c(C(F)(F)F)cc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-2,6-bis(trifluoromethyl)benzoyl chloride?
The InChIKey is HHZLOXVSEVYSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2BrClF6O/c10-3-1-4(8(12,13)14)6(7(11)18)5(2-3)9(15,16)17/h1-2H.
What are the key properties of 4-bromo-2,6-bis(trifluoromethyl)benzoyl chloride?
4-bromo-2,6-bis(trifluoromethyl)benzoyl chloride has a molecular weight of 355.46 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-bis(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 134618372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).