1-[4-bromo-3-fluoro-2-(trifluoromethoxy)phenyl]ethanone

C9H5BrF4O2 — CID 171001252

IUPAC1-[4-bromo-3-fluoro-2-(trifluoromethoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(Br)c(F)c1OC(F)(F)F
InChIInChI=1S/C9H5BrF4O2/c1-4(15)5-2-3-6(10)7(11)8(5)16-9(12,13)14/h2-3H,1H3
InChIKeyFTFFZQRGBFJQFV-UHFFFAOYSA-N
MW301.03 g/mol
LogP3.69
Rot. Bonds2

About 1-[4-bromo-3-fluoro-2-(trifluoromethoxy)phenyl]ethanone

1-[4-bromo-3-fluoro-2-(trifluoromethoxy)phenyl]ethanone (PubChem CID 171001252) has the molecular formula C9H5BrF4O2 and a molecular weight of 301.03 g/mol. Its IUPAC name is 1-[4-bromo-3-fluoro-2-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-3-fluoro-2-(trifluoromethoxy)phenyl]ethanone
PubChem CID171001252
Molecular FormulaC9H5BrF4O2
Molecular Weight301.03 g/mol
Exact Mass299.94
IUPAC Name1-[4-bromo-3-fluoro-2-(trifluoromethoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(Br)c(F)c1OC(F)(F)F
InChIInChI=1S/C9H5BrF4O2/c1-4(15)5-2-3-6(10)7(11)8(5)16-9(12,13)14/h2-3H,1H3
InChIKeyFTFFZQRGBFJQFV-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.03
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]ethanone
CID 171005731
4-acetyl-2-bromo-3-(trifluoromethoxy)benzaldehyde
CID 171000276
1-[4-bromo-2-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 163339150
3-acetyl-2-(trifluoromethoxy)benzoic acid
CID 174762676
1-[6-amino-3-bromo-2-(trifluoromethoxy)phenyl]ethanone
CID 131465353
1-[3-amino-2-(trifluoromethoxy)phenyl]ethanone
CID 170997627
2-acetyl-4-bromo-3-(trifluoromethoxy)benzaldehyde
CID 171000313
1-[5-bromo-2-fluoro-4-(trifluoromethoxy)phenyl]ethanone
CID 131629056
1-[5-bromo-3-methyl-2-(trifluoromethoxy)phenyl]ethanone
CID 171000615
1-[2,5-dibromo-4-(trifluoromethoxy)phenyl]ethanone
CID 171005603
1-[3-bromo-2-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 171007548
1-[3-bromo-2-ethoxy-4-(trifluoromethyl)phenyl]ethanone
CID 171001210

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-fluoro-2-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[4-bromo-3-fluoro-2-(trifluoromethoxy)phenyl]ethanone (CID 171001252) is 1-[4-bromo-3-fluoro-2-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-3-fluoro-2-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[4-bromo-3-fluoro-2-(trifluoromethoxy)phenyl]ethanone is CC(=O)c1ccc(Br)c(F)c1OC(F)(F)F.
What is the InChIKey of 1-[4-bromo-3-fluoro-2-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is FTFFZQRGBFJQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF4O2/c1-4(15)5-2-3-6(10)7(11)8(5)16-9(12,13)14/h2-3H,1H3.
What are the key properties of 1-[4-bromo-3-fluoro-2-(trifluoromethoxy)phenyl]ethanone?
1-[4-bromo-3-fluoro-2-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 301.03 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-fluoro-2-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 171001252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).