1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]propan-1-one

C11H10BrF3O — CID 118854855

IUPAC1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C11H10BrF3O/c1-2-10(16)7-3-4-8(6-12)9(5-7)11(13,14)15/h3-5H,2,6H2,1H3
InChIKeyJRJPQWTUDUGNCL-UHFFFAOYSA-N
MW295.10 g/mol
LogP4.19
Rot. Bonds3

About 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]propan-1-one

1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 118854855) has the molecular formula C11H10BrF3O and a molecular weight of 295.10 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]propan-1-one
PubChem CID118854855
Molecular FormulaC11H10BrF3O
Molecular Weight295.10 g/mol
Exact Mass293.99
IUPAC Name1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C11H10BrF3O/c1-2-10(16)7-3-4-8(6-12)9(5-7)11(13,14)15/h3-5H,2,6H2,1H3
InChIKeyJRJPQWTUDUGNCL-UHFFFAOYSA-N
XLogP4.19
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 ≤ 54.19
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

4-(bromomethyl)-3-(trifluoromethyl)benzoic acid
CID 23145893
2-bromo-1-[4-ethyl-3-(trifluoromethyl)phenyl]ethanone
CID 91882617
1-(bromomethyl)-4-ethylsulfonyl-2-(trifluoromethyl)benzene
CID 67219835
1-[4-bromo-3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134615569
[4-(bromomethyl)-3-(trifluoromethyl)phenyl]azanium
CID 145201928
2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 133059973
1-[4-bromo-3-(hydroxymethyl)phenyl]propan-1-one
CID 118819058
4-(methylaminomethyl)-3-(trifluoromethyl)benzoic acid
CID 117219352
4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid
CID 68848835
4-(bromomethyl)-N-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)benzamide
CID 146622032
1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]propan-1-one
CID 161120964
1-[4-[[2,4-di(propanoyl)phenyl]methyl]-3-propanoylphenyl]propan-1-one
CID 54068106

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]propan-1-one (CID 118854855) is 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]propan-1-one is CCC(=O)c1ccc(CBr)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is JRJPQWTUDUGNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O/c1-2-10(16)7-3-4-8(6-12)9(5-7)11(13,14)15/h3-5H,2,6H2,1H3.
What are the key properties of 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]propan-1-one?
1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 295.10 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 118854855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).