1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethanone

C9H6BrClF3NO — CID 13355521

IUPAC1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethanone
SMILESNc1c(Cl)cc(C(=O)CBr)cc1C(F)(F)F
InChIInChI=1S/C9H6BrClF3NO/c10-3-7(16)4-1-5(9(12,13)14)8(15)6(11)2-4/h1-2H,3,15H2
InChIKeyDELZHBDHJNWKKY-UHFFFAOYSA-N
MW316.50 g/mol
LogP3.52
Rot. Bonds2

About 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethanone

1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethanone (PubChem CID 13355521) has the molecular formula C9H6BrClF3NO and a molecular weight of 316.50 g/mol. Its IUPAC name is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethanone.

Molecular Properties

Compound Name1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethanone
PubChem CID13355521
Molecular FormulaC9H6BrClF3NO
Molecular Weight316.50 g/mol
Exact Mass314.93
IUPAC Name1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethanone
SMILESNc1c(Cl)cc(C(=O)CBr)cc1C(F)(F)F
InChIInChI=1S/C9H6BrClF3NO/c10-3-7(16)4-1-5(9(12,13)14)8(15)6(11)2-4/h1-2H,3,15H2
InChIKeyDELZHBDHJNWKKY-UHFFFAOYSA-N
XLogP3.52
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.50
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-3-chloro-5-methylphenyl)-2-bromoethanone
CID 13355701
2-amino-5-(2-bromoacetyl)-3-chlorobenzonitrile
CID 13355787
2-bromo-1-[3-bromo-4-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 171001768
3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 123716862
1-[3-bromo-4-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanone
CID 146675887
2-bromo-1-[2-bromo-5-chloro-3-(trifluoromethyl)phenyl]ethanone
CID 146675850
2-bromo-1-[4-ethyl-3-(trifluoromethyl)phenyl]ethanone
CID 91882617
2-chloro-4,6-bis(trifluoromethyl)aniline
CID 21396780
4-(2-bromoacetyl)-2-methyl-6-(trifluoromethyl)benzonitrile
CID 171028239
(2R)-2-amino-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 68590975
6-(2-bromoacetyl)-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
CID 167420919
1-(2-amino-3-chloro-5-fluorophenyl)-2-bromoethanone
CID 171021726

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethanone?
The IUPAC name of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethanone (CID 13355521) is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethanone.
What is the SMILES notation for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethanone?
The canonical SMILES for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethanone is Nc1c(Cl)cc(C(=O)CBr)cc1C(F)(F)F.
What is the InChIKey of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethanone?
The InChIKey is DELZHBDHJNWKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClF3NO/c10-3-7(16)4-1-5(9(12,13)14)8(15)6(11)2-4/h1-2H,3,15H2.
What are the key properties of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethanone?
1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethanone has a molecular weight of 316.50 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethanone is sourced from PubChem (CID 13355521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).