2-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone

C9H5BrClF3O — CID 2783183

IUPAC2-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CBr)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C9H5BrClF3O/c10-4-8(15)6-3-5(9(12,13)14)1-2-7(6)11/h1-3H,4H2
InChIKeyYVTHTWZIUKRHCF-UHFFFAOYSA-N
MW301.49 g/mol
LogP3.94
Rot. Bonds2

About 2-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone

2-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 2783183) has the molecular formula C9H5BrClF3O and a molecular weight of 301.49 g/mol. Its IUPAC name is 2-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone
PubChem CID2783183
Molecular FormulaC9H5BrClF3O
Molecular Weight301.49 g/mol
Exact Mass299.92
IUPAC Name2-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CBr)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C9H5BrClF3O/c10-4-8(15)6-3-5(9(12,13)14)1-2-7(6)11/h1-3H,4H2
InChIKeyYVTHTWZIUKRHCF-UHFFFAOYSA-N
XLogP3.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.49
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-one
CID 146009577
2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]ethanone
CID 171028846
2-chloro-5-(trifluoromethyl)benzamide;dihydrochloride
CID 22563834
2-(2-bromoacetyl)-5-(trifluoromethyl)benzonitrile
CID 91882607
methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146009587
2-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]butan-1-one
CID 146009571
[2-chloro-5-(trifluoromethyl)benzoyl]-methyl-methylideneazanium
CID 91608727
2-bromo-1-[4-chloro-5-iodo-2-(trifluoromethyl)phenyl]ethanone
CID 171030119
2-chloro-N-hydroxy-5-(trifluoromethyl)benzenecarboximidoyl chloride
CID 153354866
(1Z)-2-chloro-N-hydroxy-5-(trifluoromethyl)benzenecarboximidoyl chloride
CID 155775657
3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propan-1-one
CID 134622834
2-bromo-1-[6,8-dichloro-2-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]ethanone
CID 599458

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone (CID 2783183) is 2-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone is O=C(CBr)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is YVTHTWZIUKRHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClF3O/c10-4-8(15)6-3-5(9(12,13)14)1-2-7(6)11/h1-3H,4H2.
What are the key properties of 2-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone?
2-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 301.49 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 2783183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).