[2-(2-cyanoanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate

C16H10BrFN2O3 — CID 8986989

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
SMILESN#Cc1ccccc1NC(=O)COC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C16H10BrFN2O3/c17-13-6-5-11(18)7-12(13)16(22)23-9-15(21)20-14-4-2-1-3-10(14)8-19/h1-7H,9H2,(H,20,21)
InChIKeyZFTRRPRAYPDZTP-UHFFFAOYSA-N
MW377.17 g/mol
LogP3.26
Rot. Bonds4

About [2-(2-cyanoanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate

[2-(2-cyanoanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate (PubChem CID 8986989) has the molecular formula C16H10BrFN2O3 and a molecular weight of 377.17 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
PubChem CID8986989
Molecular FormulaC16H10BrFN2O3
Molecular Weight377.17 g/mol
Exact Mass375.99
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
SMILESN#Cc1ccccc1NC(=O)COC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C16H10BrFN2O3/c17-13-6-5-11(18)7-12(13)16(22)23-9-15(21)20-14-4-2-1-3-10(14)8-19/h1-7H,9H2,(H,20,21)
InChIKeyZFTRRPRAYPDZTP-UHFFFAOYSA-N
XLogP3.26
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.17
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619878
[2-(2-cyanoanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7382609
[2-(2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7812305
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987122
[2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 7395428
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 2-bromo-5-fluorobenzoate
CID 46611070
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7764075
[2-(2-cyanoanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 2351055
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(2-cyanoacetyl)amino]benzoate
CID 4790190
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987050
[2-(3-methylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8986974
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 7826005

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate (CID 8986989) is [2-(2-cyanoanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate is N#Cc1ccccc1NC(=O)COC(=O)c1cc(F)ccc1Br.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The InChIKey is ZFTRRPRAYPDZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFN2O3/c17-13-6-5-11(18)7-12(13)16(22)23-9-15(21)20-14-4-2-1-3-10(14)8-19/h1-7H,9H2,(H,20,21).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate?
[2-(2-cyanoanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate has a molecular weight of 377.17 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate is sourced from PubChem (CID 8986989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).