1-(5-bromo-3-fluoro-2-methyl-6-phenylmethoxyphenyl)ethanone

C16H14BrFO2 — CID 91197149

IUPAC1-(5-bromo-3-fluoro-2-methyl-6-phenylmethoxyphenyl)ethanone
SMILESCC(=O)c1c(C)c(F)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C16H14BrFO2/c1-10-14(18)8-13(17)16(15(10)11(2)19)20-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyDDDCGYPXOQWCSE-UHFFFAOYSA-N
MW337.19 g/mol
LogP4.68
Rot. Bonds4

About 1-(5-bromo-3-fluoro-2-methyl-6-phenylmethoxyphenyl)ethanone

1-(5-bromo-3-fluoro-2-methyl-6-phenylmethoxyphenyl)ethanone (PubChem CID 91197149) has the molecular formula C16H14BrFO2 and a molecular weight of 337.19 g/mol. Its IUPAC name is 1-(5-bromo-3-fluoro-2-methyl-6-phenylmethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-3-fluoro-2-methyl-6-phenylmethoxyphenyl)ethanone
PubChem CID91197149
Molecular FormulaC16H14BrFO2
Molecular Weight337.19 g/mol
Exact Mass336.02
IUPAC Name1-(5-bromo-3-fluoro-2-methyl-6-phenylmethoxyphenyl)ethanone
SMILESCC(=O)c1c(C)c(F)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C16H14BrFO2/c1-10-14(18)8-13(17)16(15(10)11(2)19)20-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyDDDCGYPXOQWCSE-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-fluoro-2-methyl-6-phenylmethoxyphenyl)ethanone?
The IUPAC name of 1-(5-bromo-3-fluoro-2-methyl-6-phenylmethoxyphenyl)ethanone (CID 91197149) is 1-(5-bromo-3-fluoro-2-methyl-6-phenylmethoxyphenyl)ethanone.
What is the SMILES notation for 1-(5-bromo-3-fluoro-2-methyl-6-phenylmethoxyphenyl)ethanone?
The canonical SMILES for 1-(5-bromo-3-fluoro-2-methyl-6-phenylmethoxyphenyl)ethanone is CC(=O)c1c(C)c(F)cc(Br)c1OCc1ccccc1.
What is the InChIKey of 1-(5-bromo-3-fluoro-2-methyl-6-phenylmethoxyphenyl)ethanone?
The InChIKey is DDDCGYPXOQWCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO2/c1-10-14(18)8-13(17)16(15(10)11(2)19)20-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3.
What are the key properties of 1-(5-bromo-3-fluoro-2-methyl-6-phenylmethoxyphenyl)ethanone?
1-(5-bromo-3-fluoro-2-methyl-6-phenylmethoxyphenyl)ethanone has a molecular weight of 337.19 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-fluoro-2-methyl-6-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 91197149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).