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

C8H4BrClF3NO — CID 134624095

IUPAC3-amino-2-bromo-6-(trifluoromethyl)benzoyl chloride
SMILESNc1ccc(C(F)(F)F)c(C(=O)Cl)c1Br
InChIInChI=1S/C8H4BrClF3NO/c9-6-4(14)2-1-3(8(11,12)13)5(6)7(10)15/h1-2H,14H2
InChIKeyCXGUMHGNEIVIHG-UHFFFAOYSA-N
MW302.48 g/mol
LogP3.43
Rot. Bonds1

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

3-amino-2-bromo-6-(trifluoromethyl)benzoyl chloride (PubChem CID 134624095) has the molecular formula C8H4BrClF3NO and a molecular weight of 302.48 g/mol. Its IUPAC name is 3-amino-2-bromo-6-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name3-amino-2-bromo-6-(trifluoromethyl)benzoyl chloride
PubChem CID134624095
Molecular FormulaC8H4BrClF3NO
Molecular Weight302.48 g/mol
Exact Mass300.91
IUPAC Name3-amino-2-bromo-6-(trifluoromethyl)benzoyl chloride
SMILESNc1ccc(C(F)(F)F)c(C(=O)Cl)c1Br
InChIInChI=1S/C8H4BrClF3NO/c9-6-4(14)2-1-3(8(11,12)13)5(6)7(10)15/h1-2H,14H2
InChIKeyCXGUMHGNEIVIHG-UHFFFAOYSA-N
XLogP3.43
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-bromo-6-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 3-amino-2-bromo-6-(trifluoromethyl)benzoyl chloride (CID 134624095) is 3-amino-2-bromo-6-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 3-amino-2-bromo-6-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 3-amino-2-bromo-6-(trifluoromethyl)benzoyl chloride is Nc1ccc(C(F)(F)F)c(C(=O)Cl)c1Br.
What is the InChIKey of 3-amino-2-bromo-6-(trifluoromethyl)benzoyl chloride?
The InChIKey is CXGUMHGNEIVIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClF3NO/c9-6-4(14)2-1-3(8(11,12)13)5(6)7(10)15/h1-2H,14H2.
What are the key properties of 3-amino-2-bromo-6-(trifluoromethyl)benzoyl chloride?
3-amino-2-bromo-6-(trifluoromethyl)benzoyl chloride has a molecular weight of 302.48 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-bromo-6-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 134624095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).