[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate

C16H12BrClFNO3 — CID 71823510

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2cc(F)ccc2Cl)ccc1Br
InChIInChI=1S/C16H12BrClFNO3/c1-9-6-11(3-4-13(9)17)20-15(21)8-23-16(22)12-7-10(19)2-5-14(12)18/h2-7H,8H2,1H3,(H,20,21)
InChIKeyXXAJFHCWXZRZNR-UHFFFAOYSA-N
MW400.63 g/mol
LogP4.35
Rot. Bonds4

About [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate (PubChem CID 71823510) has the molecular formula C16H12BrClFNO3 and a molecular weight of 400.63 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
PubChem CID71823510
Molecular FormulaC16H12BrClFNO3
Molecular Weight400.63 g/mol
Exact Mass398.97
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2cc(F)ccc2Cl)ccc1Br
InChIInChI=1S/C16H12BrClFNO3/c1-9-6-11(3-4-13(9)17)20-15(21)8-23-16(22)12-7-10(19)2-5-14(12)18/h2-7H,8H2,1H3,(H,20,21)
InChIKeyXXAJFHCWXZRZNR-UHFFFAOYSA-N
XLogP4.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.63
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 2397397
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2512939
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 46611276
[2-(3-methylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8986974
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823566
ethyl 2-chloro-5-[[2-(4-fluorobenzoyl)oxyacetyl]amino]benzoate
CID 3531979
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2570088
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987050
[2-oxo-2-(3-propan-2-ylanilino)ethyl] 2-chloro-5-fluorobenzoate
CID 71823523
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2349809
[2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2570281
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2430405

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate (CID 71823510) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate is Cc1cc(NC(=O)COC(=O)c2cc(F)ccc2Cl)ccc1Br.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate?
The InChIKey is XXAJFHCWXZRZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClFNO3/c1-9-6-11(3-4-13(9)17)20-15(21)8-23-16(22)12-7-10(19)2-5-14(12)18/h2-7H,8H2,1H3,(H,20,21).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate has a molecular weight of 400.63 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate is sourced from PubChem (CID 71823510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).