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

C8H2BrClF3NO3 — CID 171002540

IUPAC2-bromo-4-nitro-3-(trifluoromethyl)benzoyl chloride
SMILESO=C(Cl)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1Br
InChIInChI=1S/C8H2BrClF3NO3/c9-6-3(7(10)15)1-2-4(14(16)17)5(6)8(11,12)13/h1-2H
InChIKeySLESMURMVBLWRO-UHFFFAOYSA-N
MW332.46 g/mol
LogP3.76
Rot. Bonds2

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

2-bromo-4-nitro-3-(trifluoromethyl)benzoyl chloride (PubChem CID 171002540) has the molecular formula C8H2BrClF3NO3 and a molecular weight of 332.46 g/mol. Its IUPAC name is 2-bromo-4-nitro-3-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name2-bromo-4-nitro-3-(trifluoromethyl)benzoyl chloride
PubChem CID171002540
Molecular FormulaC8H2BrClF3NO3
Molecular Weight332.46 g/mol
Exact Mass330.89
IUPAC Name2-bromo-4-nitro-3-(trifluoromethyl)benzoyl chloride
SMILESO=C(Cl)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1Br
InChIInChI=1S/C8H2BrClF3NO3/c9-6-3(7(10)15)1-2-4(14(16)17)5(6)8(11,12)13/h1-2H
InChIKeySLESMURMVBLWRO-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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Related Compounds

[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]methanol
CID 171002761
CID 175469139
CID 175469139
[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]methanamine
CID 171011831
N-[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]-N-ethyl-2-methylpropanamide
CID 67576920
1-[2-methoxy-4-nitro-3-(trifluoromethyl)phenyl]ethanone
CID 171026183
4-cyano-2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 170996249
2-[6-bromo-3-nitro-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 171000450
2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl chloride
CID 54529475
1-(chloromethyl)-4-nitro-2,3-bis(trifluoromethyl)benzene
CID 118809830
3-nitro-2-(trifluoromethyl)benzamide
CID 131870243
2-bromo-1-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]ethanone
CID 171003276
3-bromo-1-[3-nitro-2-(trifluoromethyl)phenyl]propan-1-one
CID 134624857

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-nitro-3-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 2-bromo-4-nitro-3-(trifluoromethyl)benzoyl chloride (CID 171002540) is 2-bromo-4-nitro-3-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 2-bromo-4-nitro-3-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 2-bromo-4-nitro-3-(trifluoromethyl)benzoyl chloride is O=C(Cl)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1Br.
What is the InChIKey of 2-bromo-4-nitro-3-(trifluoromethyl)benzoyl chloride?
The InChIKey is SLESMURMVBLWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrClF3NO3/c9-6-3(7(10)15)1-2-4(14(16)17)5(6)8(11,12)13/h1-2H.
What are the key properties of 2-bromo-4-nitro-3-(trifluoromethyl)benzoyl chloride?
2-bromo-4-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 2-bromo-4-nitro-3-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 171002540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).