[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] cyclohexanecarboxylate

C15H16BrF2NO3 — CID 41427514

IUPAC[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] cyclohexanecarboxylate
SMILESO=C(COC(=O)C1CCCCC1)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C15H16BrF2NO3/c16-11-6-10(17)7-12(18)14(11)19-13(20)8-22-15(21)9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,19,20)
InChIKeyOQYXVKXRIVFKEI-UHFFFAOYSA-N
MW376.20 g/mol
LogP3.79
Rot. Bonds4

About [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] cyclohexanecarboxylate

[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] cyclohexanecarboxylate (PubChem CID 41427514) has the molecular formula C15H16BrF2NO3 and a molecular weight of 376.20 g/mol. Its IUPAC name is [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] cyclohexanecarboxylate
PubChem CID41427514
Molecular FormulaC15H16BrF2NO3
Molecular Weight376.20 g/mol
Exact Mass375.03
IUPAC Name[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] cyclohexanecarboxylate
SMILESO=C(COC(=O)C1CCCCC1)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C15H16BrF2NO3/c16-11-6-10(17)7-12(18)14(11)19-13(20)8-22-15(21)9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,19,20)
InChIKeyOQYXVKXRIVFKEI-UHFFFAOYSA-N
XLogP3.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] cyclohexanecarboxylate
CID 2430456
(2-bromo-4,6-difluorophenyl)urea
CID 43347715
N-(2-bromo-4,6-difluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 19590945
1-[(2-bromo-4,6-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43347865
2-(azetidin-3-yl)-N-(2-bromo-4,6-difluorophenyl)acetamide
CID 64616549
[2-(2,6-dichloroanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 8019688
[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-amino-6-chloropyridine-2-carboxylate
CID 71845694
N-(2-bromo-4,6-difluorophenyl)-2-(2,3-dichlorophenoxy)acetamide
CID 17068845
N-(2-bromo-4,6-difluorophenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 71985260
1-amino-N-(2-bromo-4,6-difluorophenyl)cyclohexane-1-carboxamide
CID 43168327
[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23829659
[2-(2,5-dichloroanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 8020275

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] cyclohexanecarboxylate?
The IUPAC name of [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] cyclohexanecarboxylate (CID 41427514) is [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] cyclohexanecarboxylate?
The canonical SMILES for [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] cyclohexanecarboxylate is O=C(COC(=O)C1CCCCC1)Nc1c(F)cc(F)cc1Br.
What is the InChIKey of [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] cyclohexanecarboxylate?
The InChIKey is OQYXVKXRIVFKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF2NO3/c16-11-6-10(17)7-12(18)14(11)19-13(20)8-22-15(21)9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,19,20).
What are the key properties of [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] cyclohexanecarboxylate?
[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] cyclohexanecarboxylate has a molecular weight of 376.20 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] cyclohexanecarboxylate is sourced from PubChem (CID 41427514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).