6-bromo-2-nitro-3-(trifluoromethyl)benzoyl chloride

C8H2BrClF3NO3 — CID 171002482

IUPAC6-bromo-2-nitro-3-(trifluoromethyl)benzoyl chloride
SMILESO=C(Cl)c1c(Br)ccc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H2BrClF3NO3/c9-4-2-1-3(8(11,12)13)6(14(16)17)5(4)7(10)15/h1-2H
InChIKeyBCTGIZNKRIZUGZ-UHFFFAOYSA-N
MW332.46 g/mol
LogP3.76
Rot. Bonds2

About 6-bromo-2-nitro-3-(trifluoromethyl)benzoyl chloride

6-bromo-2-nitro-3-(trifluoromethyl)benzoyl chloride (PubChem CID 171002482) has the molecular formula C8H2BrClF3NO3 and a molecular weight of 332.46 g/mol. Its IUPAC name is 6-bromo-2-nitro-3-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name6-bromo-2-nitro-3-(trifluoromethyl)benzoyl chloride
PubChem CID171002482
Molecular FormulaC8H2BrClF3NO3
Molecular Weight332.46 g/mol
Exact Mass330.89
IUPAC Name6-bromo-2-nitro-3-(trifluoromethyl)benzoyl chloride
SMILESO=C(Cl)c1c(Br)ccc(C(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H2BrClF3NO3/c9-4-2-1-3(8(11,12)13)6(14(16)17)5(4)7(10)15/h1-2H
InChIKeyBCTGIZNKRIZUGZ-UHFFFAOYSA-N
XLogP3.76
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-nitro-3-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 6-bromo-2-nitro-3-(trifluoromethyl)benzoyl chloride (CID 171002482) is 6-bromo-2-nitro-3-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 6-bromo-2-nitro-3-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 6-bromo-2-nitro-3-(trifluoromethyl)benzoyl chloride is O=C(Cl)c1c(Br)ccc(C(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 6-bromo-2-nitro-3-(trifluoromethyl)benzoyl chloride?
The InChIKey is BCTGIZNKRIZUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrClF3NO3/c9-4-2-1-3(8(11,12)13)6(14(16)17)5(4)7(10)15/h1-2H.
What are the key properties of 6-bromo-2-nitro-3-(trifluoromethyl)benzoyl chloride?
6-bromo-2-nitro-3-(trifluoromethyl)benzoyl chloride has a molecular weight of 332.46 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-nitro-3-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 171002482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).