[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate

C16H11Br2F2NO3 — CID 2382796

IUPAC[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
SMILESCc1cc(Br)c(NC(=O)COC(=O)c2ccc(F)cc2F)c(Br)c1
InChIInChI=1S/C16H11Br2F2NO3/c1-8-4-11(17)15(12(18)5-8)21-14(22)7-24-16(23)10-3-2-9(19)6-13(10)20/h2-6H,7H2,1H3,(H,21,22)
InChIKeyCWXDKBVJDGFMOV-UHFFFAOYSA-N
MW463.07 g/mol
LogP4.59
Rot. Bonds4

About [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate

[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate (PubChem CID 2382796) has the molecular formula C16H11Br2F2NO3 and a molecular weight of 463.07 g/mol. Its IUPAC name is [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
PubChem CID2382796
Molecular FormulaC16H11Br2F2NO3
Molecular Weight463.07 g/mol
Exact Mass460.91
IUPAC Name[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
SMILESCc1cc(Br)c(NC(=O)COC(=O)c2ccc(F)cc2F)c(Br)c1
InChIInChI=1S/C16H11Br2F2NO3/c1-8-4-11(17)15(12(18)5-8)21-14(22)7-24-16(23)10-3-2-9(19)6-13(10)20/h2-6H,7H2,1H3,(H,21,22)
InChIKeyCWXDKBVJDGFMOV-UHFFFAOYSA-N
XLogP4.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.07
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349892
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7763930
[2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555000
[2-(2,6-difluoroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555034
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387809
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555202
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387880
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 23796072
[2-(3-methylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8986974
[2-(3-methylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387784
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 2554738
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 27751657

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate?
The IUPAC name of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate (CID 2382796) is [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate.
What is the SMILES notation for [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate?
The canonical SMILES for [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate is Cc1cc(Br)c(NC(=O)COC(=O)c2ccc(F)cc2F)c(Br)c1.
What is the InChIKey of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate?
The InChIKey is CWXDKBVJDGFMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2F2NO3/c1-8-4-11(17)15(12(18)5-8)21-14(22)7-24-16(23)10-3-2-9(19)6-13(10)20/h2-6H,7H2,1H3,(H,21,22).
What are the key properties of [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate?
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate has a molecular weight of 463.07 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate is sourced from PubChem (CID 2382796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).