[2-(4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate

C16H13ClFNO3 — CID 2349809

IUPAC[2-(4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C16H13ClFNO3/c1-10-2-5-12(6-3-10)19-15(20)9-22-16(21)13-7-4-11(18)8-14(13)17/h2-8H,9H2,1H3,(H,19,20)
InChIKeyTYEDYWXBXHLXTN-UHFFFAOYSA-N
MW321.74 g/mol
LogP3.58
Rot. Bonds4

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

[2-(4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate (PubChem CID 2349809) has the molecular formula C16H13ClFNO3 and a molecular weight of 321.74 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
PubChem CID2349809
Molecular FormulaC16H13ClFNO3
Molecular Weight321.74 g/mol
Exact Mass321.06
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C16H13ClFNO3/c1-10-2-5-12(6-3-10)19-15(20)9-22-16(21)13-7-4-11(18)8-14(13)17/h2-8H,9H2,1H3,(H,19,20)
InChIKeyTYEDYWXBXHLXTN-UHFFFAOYSA-N
XLogP3.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-bromoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2570281
[2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555000
[2-(4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 2715251
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2570088
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2397872
[2-(methylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2416966
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2353255
2-(2-chloro-4-fluorophenoxy)-N-(4-methylphenyl)acetamide
CID 9402450
[2-(4-ethylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7863033
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 8937377
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2349879
[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349892

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate (CID 2349809) is [2-(4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(F)cc2Cl)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
The InChIKey is TYEDYWXBXHLXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO3/c1-10-2-5-12(6-3-10)19-15(20)9-22-16(21)13-7-4-11(18)8-14(13)17/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate?
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate has a molecular weight of 321.74 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 2349809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).