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

C12H12BrF3O — CID 134624971

IUPAC3-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one
SMILESCCc1ccc(C(=O)CCBr)c(C(F)(F)F)c1
InChIInChI=1S/C12H12BrF3O/c1-2-8-3-4-9(11(17)5-6-13)10(7-8)12(14,15)16/h3-4,7H,2,5-6H2,1H3
InChIKeyKETCGFFPYJSJFI-UHFFFAOYSA-N
MW309.13 g/mol
LogP4.24
Rot. Bonds4

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

3-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 134624971) has the molecular formula C12H12BrF3O and a molecular weight of 309.13 g/mol. Its IUPAC name is 3-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one
PubChem CID134624971
Molecular FormulaC12H12BrF3O
Molecular Weight309.13 g/mol
Exact Mass308.00
IUPAC Name3-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one
SMILESCCc1ccc(C(=O)CCBr)c(C(F)(F)F)c1
InChIInChI=1S/C12H12BrF3O/c1-2-8-3-4-9(11(17)5-6-13)10(7-8)12(14,15)16/h3-4,7H,2,5-6H2,1H3
InChIKeyKETCGFFPYJSJFI-UHFFFAOYSA-N
XLogP4.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.13
LogP ≤ 54.24
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-ethyl-2-(trifluoromethyl)phenyl]propan-1-one
CID 71048144
3-bromo-1-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one
CID 134624915
3-bromo-1-[2-(difluoromethoxy)-4-ethylphenyl]propan-1-one
CID 134624355
ethyl 4-(3-bromopropyl)-2-(trifluoromethyl)benzoate
CID 134644305
ethane;4-ethyl-2-(trifluoromethyl)phenol
CID 143680036
1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one
CID 63409909
3-bromo-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-one
CID 134625236
1-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-2-one
CID 134615984
3-bromo-1-(2-ethyl-4-fluorophenyl)propan-1-one
CID 134624566
3-bromo-1-(2-ethyl-4-methylphenyl)propan-1-one
CID 134624571
[4-bromo-2-(trifluoromethyl)phenyl]-(5-ethylfuran-2-yl)methanone
CID 107332667
1-[4-iodo-2-(trifluoromethyl)phenyl]propan-1-one
CID 118849922

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one (CID 134624971) is 3-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one is CCc1ccc(C(=O)CCBr)c(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is KETCGFFPYJSJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O/c1-2-8-3-4-9(11(17)5-6-13)10(7-8)12(14,15)16/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 3-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one?
3-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 309.13 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 134624971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).