2-bromo-2-chloro-1-[4-(trifluoromethyl)phenyl]ethanone

C9H5BrClF3O — CID 155932133

IUPAC2-bromo-2-chloro-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)C(Cl)Br
InChIInChI=1S/C9H5BrClF3O/c10-8(11)7(15)5-1-3-6(4-2-5)9(12,13)14/h1-4,8H
InChIKeyDNVGHMWECWBDIX-UHFFFAOYSA-N
MW301.49 g/mol
LogP3.85
Rot. Bonds2

About 2-bromo-2-chloro-1-[4-(trifluoromethyl)phenyl]ethanone

2-bromo-2-chloro-1-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 155932133) has the molecular formula C9H5BrClF3O and a molecular weight of 301.49 g/mol. Its IUPAC name is 2-bromo-2-chloro-1-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-2-chloro-1-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID155932133
Molecular FormulaC9H5BrClF3O
Molecular Weight301.49 g/mol
Exact Mass299.92
IUPAC Name2-bromo-2-chloro-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)C(Cl)Br
InChIInChI=1S/C9H5BrClF3O/c10-8(11)7(15)5-1-3-6(4-2-5)9(12,13)14/h1-4,8H
InChIKeyDNVGHMWECWBDIX-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
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

2-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 10082090
2-chloro-1-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 88827170
2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 53430718
2-bromo-1-phenyl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 54412235
[4-(trifluoromethyl)benzoyl]azanium
CID 153171776
2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 114970666
2-amino-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 22262196
2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-1-one
CID 91801769
2-bromo-2-chloro-1-(4-methylsulfonylphenyl)ethanone
CID 57220648
1-(4-chlorophenyl)-2-phenyl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 118130022
[3,5-bis[4-(trifluoromethyl)benzoyl]phenyl]-[4-(trifluoromethyl)phenyl]methanone
CID 139681041
2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 141127548

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-chloro-1-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-bromo-2-chloro-1-[4-(trifluoromethyl)phenyl]ethanone (CID 155932133) is 2-bromo-2-chloro-1-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-bromo-2-chloro-1-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-bromo-2-chloro-1-[4-(trifluoromethyl)phenyl]ethanone is O=C(c1ccc(C(F)(F)F)cc1)C(Cl)Br.
What is the InChIKey of 2-bromo-2-chloro-1-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is DNVGHMWECWBDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClF3O/c10-8(11)7(15)5-1-3-6(4-2-5)9(12,13)14/h1-4,8H.
What are the key properties of 2-bromo-2-chloro-1-[4-(trifluoromethyl)phenyl]ethanone?
2-bromo-2-chloro-1-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 301.49 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-chloro-1-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 155932133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).