[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate

C18H17F2NO3 — CID 9203338

IUPAC[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate
SMILESCc1ccccc1CCNC(=O)COC(=O)c1c(F)cccc1F
InChIInChI=1S/C18H17F2NO3/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)
InChIKeyCEWLRQVXYFZYLS-UHFFFAOYSA-N
MW333.33 g/mol
LogP2.79
Rot. Bonds6

About [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate

[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate (PubChem CID 9203338) has the molecular formula C18H17F2NO3 and a molecular weight of 333.33 g/mol. Its IUPAC name is [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate
PubChem CID9203338
Molecular FormulaC18H17F2NO3
Molecular Weight333.33 g/mol
Exact Mass333.12
IUPAC Name[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate
SMILESCc1ccccc1CCNC(=O)COC(=O)c1c(F)cccc1F
InChIInChI=1S/C18H17F2NO3/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)
InChIKeyCEWLRQVXYFZYLS-UHFFFAOYSA-N
XLogP2.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007208
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203339
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 9290698
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 2515179
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987534
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate
CID 9198596
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 9008807
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 34715649
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197497
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 8806754
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 9492099
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 9007647

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate?
The IUPAC name of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate (CID 9203338) is [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate.
What is the SMILES notation for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate?
The canonical SMILES for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate is Cc1ccccc1CCNC(=O)COC(=O)c1c(F)cccc1F.
What is the InChIKey of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate?
The InChIKey is CEWLRQVXYFZYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO3/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] 2,6-difluorobenzoate?
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate has a molecular weight of 333.33 g/mol, XLogP of 2.79, 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] 2,6-difluorobenzoate is sourced from PubChem (CID 9203338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).