[2-(2,6-dimethylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate

C17H15ClFNO3 — CID 71823566

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C17H15ClFNO3/c1-10-4-3-5-11(2)16(10)20-15(21)9-23-17(22)13-8-12(19)6-7-14(13)18/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyBMJRTLWUXDFMCX-UHFFFAOYSA-N
MW335.76 g/mol
LogP3.89
Rot. Bonds4

About [2-(2,6-dimethylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate

[2-(2,6-dimethylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate (PubChem CID 71823566) has the molecular formula C17H15ClFNO3 and a molecular weight of 335.76 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
PubChem CID71823566
Molecular FormulaC17H15ClFNO3
Molecular Weight335.76 g/mol
Exact Mass335.07
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C17H15ClFNO3/c1-10-4-3-5-11(2)16(10)20-15(21)9-23-17(22)13-8-12(19)6-7-14(13)18/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyBMJRTLWUXDFMCX-UHFFFAOYSA-N
XLogP3.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.76
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 8764087
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2353255
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823510
[2-oxo-2-(3-propan-2-ylanilino)ethyl] 2-chloro-5-fluorobenzoate
CID 71823523
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7763930
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823562
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7508409
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2700954
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386525
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-methylbenzoate
CID 7718015
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823508
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-iodobenzoate
CID 2509700

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate (CID 71823566) is [2-(2,6-dimethylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate is Cc1cccc(C)c1NC(=O)COC(=O)c1cc(F)ccc1Cl.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate?
The InChIKey is BMJRTLWUXDFMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO3/c1-10-4-3-5-11(2)16(10)20-15(21)9-23-17(22)13-8-12(19)6-7-14(13)18/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate?
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate has a molecular weight of 335.76 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate is sourced from PubChem (CID 71823566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).