[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate

C18H17ClFNO3 — CID 9007208

IUPAC[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESCc1ccccc1CCNC(=O)COC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C18H17ClFNO3/c1-12-5-2-3-6-13(12)9-10-21-16(22)11-24-18(23)17-14(19)7-4-8-15(17)20/h2-8H,9-11H2,1H3,(H,21,22)
InChIKeyLNOFGBGSUYROEW-UHFFFAOYSA-N
MW349.79 g/mol
LogP3.30
Rot. Bonds6

About [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate

[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate (PubChem CID 9007208) has the molecular formula C18H17ClFNO3 and a molecular weight of 349.79 g/mol. Its IUPAC name is [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
PubChem CID9007208
Molecular FormulaC18H17ClFNO3
Molecular Weight349.79 g/mol
Exact Mass349.09
IUPAC Name[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESCc1ccccc1CCNC(=O)COC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C18H17ClFNO3/c1-12-5-2-3-6-13(12)9-10-21-16(22)11-24-18(23)17-14(19)7-4-8-15(17)20/h2-8H,9-11H2,1H3,(H,21,22)
InChIKeyLNOFGBGSUYROEW-UHFFFAOYSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203338
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007363
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203339
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 2515179
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloro-6-fluorobenzoate
CID 8863019
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 8806754
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7859063
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 9290698
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820428
[2-(dimethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 17426420
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987534
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007151

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate (CID 9007208) is [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate is Cc1ccccc1CCNC(=O)COC(=O)c1c(F)cccc1Cl.
What is the InChIKey of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The InChIKey is LNOFGBGSUYROEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO3/c1-12-5-2-3-6-13(12)9-10-21-16(22)11-24-18(23)17-14(19)7-4-8-15(17)20/h2-8H,9-11H2,1H3,(H,21,22).
What are the key properties of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate?
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate has a molecular weight of 349.79 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 9007208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).