2-bromo-1-[4-ethyl-3-(trifluoromethyl)phenyl]ethanone

C11H10BrF3O — CID 91882617

IUPAC2-bromo-1-[4-ethyl-3-(trifluoromethyl)phenyl]ethanone
SMILESCCc1ccc(C(=O)CBr)cc1C(F)(F)F
InChIInChI=1S/C11H10BrF3O/c1-2-7-3-4-8(10(16)6-12)5-9(7)11(13,14)15/h3-5H,2,6H2,1H3
InChIKeyZETMTYCGCBXLIP-UHFFFAOYSA-N
MW295.10 g/mol
LogP3.85
Rot. Bonds3

About 2-bromo-1-[4-ethyl-3-(trifluoromethyl)phenyl]ethanone

2-bromo-1-[4-ethyl-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 91882617) has the molecular formula C11H10BrF3O and a molecular weight of 295.10 g/mol. Its IUPAC name is 2-bromo-1-[4-ethyl-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-ethyl-3-(trifluoromethyl)phenyl]ethanone
PubChem CID91882617
Molecular FormulaC11H10BrF3O
Molecular Weight295.10 g/mol
Exact Mass293.99
IUPAC Name2-bromo-1-[4-ethyl-3-(trifluoromethyl)phenyl]ethanone
SMILESCCc1ccc(C(=O)CBr)cc1C(F)(F)F
InChIInChI=1S/C11H10BrF3O/c1-2-7-3-4-8(10(16)6-12)5-9(7)11(13,14)15/h3-5H,2,6H2,1H3
InChIKeyZETMTYCGCBXLIP-UHFFFAOYSA-N
XLogP3.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.10
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

1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]propan-1-one
CID 118854855
2-bromo-1-(3-bromo-4-ethylphenyl)ethanone
CID 82124816
4-(bromomethyl)-3-(trifluoromethyl)benzoic acid
CID 23145893
2-bromo-1-[3-bromo-4-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 171001768
2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 133059973
4-bromo-3-(trifluoromethyl)aniline;4-ethyl-3-(trifluoromethyl)aniline
CID 158064528
4-(methylaminomethyl)-3-(trifluoromethyl)benzoic acid
CID 117219352
4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid
CID 68848835
2-bromo-1-(4-fluoro-3-hydroxyphenyl)ethanone
CID 126970439
2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998080
4-(2-bromoacetyl)-2-methyl-6-(trifluoromethyl)benzonitrile
CID 171028239
ethane;1-ethyl-4-phenyl-2-(trifluoromethyl)benzene
CID 177219455

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-ethyl-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-ethyl-3-(trifluoromethyl)phenyl]ethanone (CID 91882617) is 2-bromo-1-[4-ethyl-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-ethyl-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-ethyl-3-(trifluoromethyl)phenyl]ethanone is CCc1ccc(C(=O)CBr)cc1C(F)(F)F.
What is the InChIKey of 2-bromo-1-[4-ethyl-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is ZETMTYCGCBXLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O/c1-2-7-3-4-8(10(16)6-12)5-9(7)11(13,14)15/h3-5H,2,6H2,1H3.
What are the key properties of 2-bromo-1-[4-ethyl-3-(trifluoromethyl)phenyl]ethanone?
2-bromo-1-[4-ethyl-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 295.10 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-ethyl-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 91882617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).