1-(4-bromo-2-methoxy-5-methylphenyl)-2,2,2-trifluoroethanone

C10H8BrF3O2 — CID 169256767

IUPAC1-(4-bromo-2-methoxy-5-methylphenyl)-2,2,2-trifluoroethanone
SMILESCOc1cc(Br)c(C)cc1C(=O)C(F)(F)F
InChIInChI=1S/C10H8BrF3O2/c1-5-3-6(9(15)10(12,13)14)8(16-2)4-7(5)11/h3-4H,1-2H3
InChIKeyIXYSBVMAZPTSBS-UHFFFAOYSA-N
MW297.07 g/mol
LogP3.51
Rot. Bonds2

About 1-(4-bromo-2-methoxy-5-methylphenyl)-2,2,2-trifluoroethanone

1-(4-bromo-2-methoxy-5-methylphenyl)-2,2,2-trifluoroethanone (PubChem CID 169256767) has the molecular formula C10H8BrF3O2 and a molecular weight of 297.07 g/mol. Its IUPAC name is 1-(4-bromo-2-methoxy-5-methylphenyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(4-bromo-2-methoxy-5-methylphenyl)-2,2,2-trifluoroethanone
PubChem CID169256767
Molecular FormulaC10H8BrF3O2
Molecular Weight297.07 g/mol
Exact Mass295.97
IUPAC Name1-(4-bromo-2-methoxy-5-methylphenyl)-2,2,2-trifluoroethanone
SMILESCOc1cc(Br)c(C)cc1C(=O)C(F)(F)F
InChIInChI=1S/C10H8BrF3O2/c1-5-3-6(9(15)10(12,13)14)8(16-2)4-7(5)11/h3-4H,1-2H3
InChIKeyIXYSBVMAZPTSBS-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.07
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanone
CID 103394263
1-(5-bromo-2-methoxy-4-methylphenyl)-2,2-dimethylpropan-1-one
CID 65438555
2-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)-2-methylpropan-1-one
CID 116920372
2,2,2-trifluoro-1-(4-methoxy-2,3,5-trimethylphenyl)ethanone
CID 82295022
1-(2-bromo-4-methoxy-5-methylphenyl)ethanone
CID 134818651
1-(5-bromo-2-methoxy-4-methylphenyl)-2-methylpropan-1-one
CID 65439526
3-(2-methoxy-4,5-dimethylphenyl)-2,2-dimethyl-3-oxopropanenitrile
CID 116919330
4-bromo-2-methoxy-5-methylaniline;methyl 4-amino-5-methoxy-2-methylbenzoate
CID 165064498
1-(5-bromo-2-methoxy-4-methylphenyl)-2-chloroethanone
CID 65439722
2-methoxy-4,5-dimethylbenzoyl bromide
CID 116924546
(5-bromo-2-methoxy-4-methylphenyl)-(3,4-dimethylphenyl)methanone
CID 65439137
2-bromo-1-(5-bromo-2-methoxy-4-methylphenyl)butan-1-one
CID 65439724

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methoxy-5-methylphenyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(4-bromo-2-methoxy-5-methylphenyl)-2,2,2-trifluoroethanone (CID 169256767) is 1-(4-bromo-2-methoxy-5-methylphenyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(4-bromo-2-methoxy-5-methylphenyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(4-bromo-2-methoxy-5-methylphenyl)-2,2,2-trifluoroethanone is COc1cc(Br)c(C)cc1C(=O)C(F)(F)F.
What is the InChIKey of 1-(4-bromo-2-methoxy-5-methylphenyl)-2,2,2-trifluoroethanone?
The InChIKey is IXYSBVMAZPTSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O2/c1-5-3-6(9(15)10(12,13)14)8(16-2)4-7(5)11/h3-4H,1-2H3.
What are the key properties of 1-(4-bromo-2-methoxy-5-methylphenyl)-2,2,2-trifluoroethanone?
1-(4-bromo-2-methoxy-5-methylphenyl)-2,2,2-trifluoroethanone has a molecular weight of 297.07 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methoxy-5-methylphenyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 169256767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).