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

C11H10BrF3O2 — CID 171001210

IUPAC1-[3-bromo-2-ethoxy-4-(trifluoromethyl)phenyl]ethanone
SMILESCCOc1c(C(C)=O)ccc(C(F)(F)F)c1Br
InChIInChI=1S/C11H10BrF3O2/c1-3-17-10-7(6(2)16)4-5-8(9(10)12)11(13,14)15/h4-5H,3H2,1-2H3
InChIKeyJJEHBJYMPCRWCB-UHFFFAOYSA-N
MW311.10 g/mol
LogP4.07
Rot. Bonds3

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

1-[3-bromo-2-ethoxy-4-(trifluoromethyl)phenyl]ethanone (PubChem CID 171001210) has the molecular formula C11H10BrF3O2 and a molecular weight of 311.10 g/mol. Its IUPAC name is 1-[3-bromo-2-ethoxy-4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-2-ethoxy-4-(trifluoromethyl)phenyl]ethanone
PubChem CID171001210
Molecular FormulaC11H10BrF3O2
Molecular Weight311.10 g/mol
Exact Mass309.98
IUPAC Name1-[3-bromo-2-ethoxy-4-(trifluoromethyl)phenyl]ethanone
SMILESCCOc1c(C(C)=O)ccc(C(F)(F)F)c1Br
InChIInChI=1S/C11H10BrF3O2/c1-3-17-10-7(6(2)16)4-5-8(9(10)12)11(13,14)15/h4-5H,3H2,1-2H3
InChIKeyJJEHBJYMPCRWCB-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.10
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-bromo-2-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 171007548
1-[3-ethyl-2-methoxy-4-(trifluoromethyl)phenyl]ethanone
CID 171033840
1-[2-bromo-3-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 171007497
1-[3-ethoxy-4-iodo-2-(trifluoromethyl)phenyl]ethanone
CID 171020983
1-[2-ethoxy-3-iodo-6-(trifluoromethyl)phenyl]ethanone
CID 171020211
1-[2-bromo-3-(trifluoromethyl)phenyl]ethanone
CID 58572634
3-acetyl-2-ethoxy-4-(trifluoromethyl)benzaldehyde
CID 171022119
1-[2-bromo-3-(difluoromethyl)-4-(trifluoromethyl)phenyl]ethanone
CID 171000631
ethyl 2-[2-bromo-6-fluoro-3-(trifluoromethyl)phenoxy]-2,2-difluoroacetate
CID 142287091
1-[2-ethoxy-5-nitro-3-(trifluoromethyl)phenyl]ethanone
CID 171033758
1-(3-bromo-4-ethoxy-2-iodophenyl)ethanone
CID 171001298
ethyl 2-bromo-3-(trifluoromethyl)benzoate
CID 46311280

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-ethoxy-4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-bromo-2-ethoxy-4-(trifluoromethyl)phenyl]ethanone (CID 171001210) is 1-[3-bromo-2-ethoxy-4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-2-ethoxy-4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-bromo-2-ethoxy-4-(trifluoromethyl)phenyl]ethanone is CCOc1c(C(C)=O)ccc(C(F)(F)F)c1Br.
What is the InChIKey of 1-[3-bromo-2-ethoxy-4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is JJEHBJYMPCRWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O2/c1-3-17-10-7(6(2)16)4-5-8(9(10)12)11(13,14)15/h4-5H,3H2,1-2H3.
What are the key properties of 1-[3-bromo-2-ethoxy-4-(trifluoromethyl)phenyl]ethanone?
1-[3-bromo-2-ethoxy-4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 311.10 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-ethoxy-4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171001210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).