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

C12H12BrF3O — CID 134615984

IUPAC1-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-2-one
SMILESCCc1ccc(C(Br)C(C)=O)c(C(F)(F)F)c1
InChIInChI=1S/C12H12BrF3O/c1-3-8-4-5-9(11(13)7(2)17)10(6-8)12(14,15)16/h4-6,11H,3H2,1-2H3
InChIKeyYPUSMZIUIBGDBD-UHFFFAOYSA-N
MW309.13 g/mol
LogP4.29
Rot. Bonds3

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

1-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 134615984) has the molecular formula C12H12BrF3O and a molecular weight of 309.13 g/mol. Its IUPAC name is 1-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-2-one
PubChem CID134615984
Molecular FormulaC12H12BrF3O
Molecular Weight309.13 g/mol
Exact Mass308.00
IUPAC Name1-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-2-one
SMILESCCc1ccc(C(Br)C(C)=O)c(C(F)(F)F)c1
InChIInChI=1S/C12H12BrF3O/c1-3-8-4-5-9(11(13)7(2)17)10(6-8)12(14,15)16/h4-6,11H,3H2,1-2H3
InChIKeyYPUSMZIUIBGDBD-UHFFFAOYSA-N
XLogP4.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.13
LogP ≤ 54.29
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-bromo-1-[2-(difluoromethyl)-5-ethylphenyl]propan-2-one
CID 131366426
2-[2-(1-bromo-2-oxopropyl)-5-ethylphenyl]acetic acid
CID 170837279
2-(1-bromo-2-oxopropyl)-5-ethylbenzaldehyde
CID 131555518
2-[2-(1-bromo-2-oxopropyl)-4-ethylphenyl]acetic acid
CID 170837181
2-(1-bromo-2-oxopropyl)-4-ethylbenzonitrile
CID 131399567
1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one
CID 71048144
3-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one
CID 134624971
1-bromo-1-[5-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616002
ethane;4-ethyl-2-(trifluoromethyl)phenol
CID 143680036
4-ethyl-2-propan-2-yl-1-(trifluoromethyl)benzene
CID 137409492
1-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-2-one
CID 134615762
2-[4-propan-2-yl-3-(trifluoromethyl)phenyl]acetic acid
CID 69474334

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-2-one (CID 134615984) is 1-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-2-one is CCc1ccc(C(Br)C(C)=O)c(C(F)(F)F)c1.
What is the InChIKey of 1-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is YPUSMZIUIBGDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O/c1-3-8-4-5-9(11(13)7(2)17)10(6-8)12(14,15)16/h4-6,11H,3H2,1-2H3.
What are the key properties of 1-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-2-one?
1-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 309.13 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 134615984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).