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

C16H13ClFNO3 — CID 8612544

IUPAC[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-fluorobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C16H13ClFNO3/c1-10-5-6-14(13(17)7-10)19-15(20)9-22-16(21)11-3-2-4-12(18)8-11/h2-8H,9H2,1H3,(H,19,20)
InChIKeyMFUUNMPLWACRSP-UHFFFAOYSA-N
MW321.74 g/mol
LogP3.58
Rot. Bonds4

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

[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-fluorobenzoate (PubChem CID 8612544) has the molecular formula C16H13ClFNO3 and a molecular weight of 321.74 g/mol. Its IUPAC name is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-fluorobenzoate
PubChem CID8612544
Molecular FormulaC16H13ClFNO3
Molecular Weight321.74 g/mol
Exact Mass321.06
IUPAC Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-fluorobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C16H13ClFNO3/c1-10-5-6-14(13(17)7-10)19-15(20)9-22-16(21)11-3-2-4-12(18)8-11/h2-8H,9H2,1H3,(H,19,20)
InChIKeyMFUUNMPLWACRSP-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-(3-chloro-2-methylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 725041
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-methylbenzoate
CID 2563169
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536241
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064694
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 7044367
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-fluorobenzoate
CID 2523545
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7694345
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506531
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55998914
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515992
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methoxybenzoate
CID 7985943
3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860621

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-fluorobenzoate?
The IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-fluorobenzoate (CID 8612544) is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-fluorobenzoate.
What is the SMILES notation for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-fluorobenzoate?
The canonical SMILES for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-fluorobenzoate is Cc1ccc(NC(=O)COC(=O)c2cccc(F)c2)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-fluorobenzoate?
The InChIKey is MFUUNMPLWACRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO3/c1-10-5-6-14(13(17)7-10)19-15(20)9-22-16(21)11-3-2-4-12(18)8-11/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-fluorobenzoate?
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-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-(2-chloro-4-methylanilino)-2-oxoethyl] 3-fluorobenzoate is sourced from PubChem (CID 8612544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).