1-(4,6-dibromo-2-fluoro-3-phenylmethoxyphenyl)-2,2,2-trifluoroethanone

C15H8Br2F4O2 — CID 164894789

IUPAC1-(4,6-dibromo-2-fluoro-3-phenylmethoxyphenyl)-2,2,2-trifluoroethanone
SMILESO=C(c1c(Br)cc(Br)c(OCc2ccccc2)c1F)C(F)(F)F
InChIInChI=1S/C15H8Br2F4O2/c16-9-6-10(17)13(23-7-8-4-2-1-3-5-8)12(18)11(9)14(22)15(19,20)21/h1-6H,7H2
InChIKeyZPXOXYAWHOUWFE-UHFFFAOYSA-N
MW456.03 g/mol
LogP5.67
Rot. Bonds4

About 1-(4,6-dibromo-2-fluoro-3-phenylmethoxyphenyl)-2,2,2-trifluoroethanone

1-(4,6-dibromo-2-fluoro-3-phenylmethoxyphenyl)-2,2,2-trifluoroethanone (PubChem CID 164894789) has the molecular formula C15H8Br2F4O2 and a molecular weight of 456.03 g/mol. Its IUPAC name is 1-(4,6-dibromo-2-fluoro-3-phenylmethoxyphenyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(4,6-dibromo-2-fluoro-3-phenylmethoxyphenyl)-2,2,2-trifluoroethanone
PubChem CID164894789
Molecular FormulaC15H8Br2F4O2
Molecular Weight456.03 g/mol
Exact Mass453.88
IUPAC Name1-(4,6-dibromo-2-fluoro-3-phenylmethoxyphenyl)-2,2,2-trifluoroethanone
SMILESO=C(c1c(Br)cc(Br)c(OCc2ccccc2)c1F)C(F)(F)F
InChIInChI=1S/C15H8Br2F4O2/c16-9-6-10(17)13(23-7-8-4-2-1-3-5-8)12(18)11(9)14(22)15(19,20)21/h1-6H,7H2
InChIKeyZPXOXYAWHOUWFE-UHFFFAOYSA-N
XLogP5.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.03
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-3-fluoro-2-methyl-6-phenylmethoxyphenyl)ethanone
CID 91197149
3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid
CID 23648092
1-bromo-5-fluoro-3-iodo-2-phenylmethoxybenzene
CID 171367726
1-(3-bromo-4-phenylmethoxy-5-propan-2-ylphenyl)-2,2,2-trifluoroethanol
CID 72705207
2,3,5-trifluoro-4-phenylmethoxybenzoic acid
CID 163233773
1-(2-bromo-6-iodo-4-phenylmethoxyphenyl)ethanone
CID 91863489
methyl 2,6-difluoro-3-methoxy-4,5-bis(phenylmethoxy)benzoate
CID 166479578
6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoic acid;ethyl 6-bromo-2-fluoro-4-phenylmethoxy-3-(trifluoromethyl)benzoate
CID 158468901
3-bromo-4-phenylmethoxy-5-(trifluoromethoxy)benzaldehyde
CID 162531112
benzyl 4-bromo-2,3,5,6-tetrafluorobenzoate
CID 172646645
5-fluoro-2-phenylmethoxy-3-(trifluoromethyl)benzoic acid
CID 19888148
2,6-difluoro-3,4-bis(phenylmethoxy)-5-propan-2-yloxybenzoic acid
CID 166479784

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dibromo-2-fluoro-3-phenylmethoxyphenyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(4,6-dibromo-2-fluoro-3-phenylmethoxyphenyl)-2,2,2-trifluoroethanone (CID 164894789) is 1-(4,6-dibromo-2-fluoro-3-phenylmethoxyphenyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(4,6-dibromo-2-fluoro-3-phenylmethoxyphenyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(4,6-dibromo-2-fluoro-3-phenylmethoxyphenyl)-2,2,2-trifluoroethanone is O=C(c1c(Br)cc(Br)c(OCc2ccccc2)c1F)C(F)(F)F.
What is the InChIKey of 1-(4,6-dibromo-2-fluoro-3-phenylmethoxyphenyl)-2,2,2-trifluoroethanone?
The InChIKey is ZPXOXYAWHOUWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Br2F4O2/c16-9-6-10(17)13(23-7-8-4-2-1-3-5-8)12(18)11(9)14(22)15(19,20)21/h1-6H,7H2.
What are the key properties of 1-(4,6-dibromo-2-fluoro-3-phenylmethoxyphenyl)-2,2,2-trifluoroethanone?
1-(4,6-dibromo-2-fluoro-3-phenylmethoxyphenyl)-2,2,2-trifluoroethanone has a molecular weight of 456.03 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dibromo-2-fluoro-3-phenylmethoxyphenyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 164894789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).