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

C17H15F2NO3 — CID 9203339

IUPAC[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,6-difluorobenzoate
SMILESCc1ccccc1CNC(=O)COC(=O)c1c(F)cccc1F
InChIInChI=1S/C17H15F2NO3/c1-11-5-2-3-6-12(11)9-20-15(21)10-23-17(22)16-13(18)7-4-8-14(16)19/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyIZPWQTQAXMEDDX-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.75
Rot. Bonds5

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

[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,6-difluorobenzoate (PubChem CID 9203339) has the molecular formula C17H15F2NO3 and a molecular weight of 319.31 g/mol. Its IUPAC name is [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,6-difluorobenzoate
PubChem CID9203339
Molecular FormulaC17H15F2NO3
Molecular Weight319.31 g/mol
Exact Mass319.10
IUPAC Name[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,6-difluorobenzoate
SMILESCc1ccccc1CNC(=O)COC(=O)c1c(F)cccc1F
InChIInChI=1S/C17H15F2NO3/c1-11-5-2-3-6-12(11)9-20-15(21)10-23-17(22)16-13(18)7-4-8-14(16)19/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyIZPWQTQAXMEDDX-UHFFFAOYSA-N
XLogP2.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.75
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-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 40722597
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007208
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007363
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203446
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346662
[2-(benzylamino)-2-oxoethyl] 2,6-dimethylbenzoate
CID 171350713
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18201736
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate
CID 8807853
2,3-difluoro-N-[(2-methylphenyl)methyl]benzamide
CID 62649874
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 2-methylbenzoate
CID 46860420
2-(2-fluorophenyl)-N-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]acetamide
CID 112992093

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,6-difluorobenzoate?
The IUPAC name of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,6-difluorobenzoate (CID 9203339) is [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,6-difluorobenzoate.
What is the SMILES notation for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,6-difluorobenzoate?
The canonical SMILES for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,6-difluorobenzoate is Cc1ccccc1CNC(=O)COC(=O)c1c(F)cccc1F.
What is the InChIKey of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,6-difluorobenzoate?
The InChIKey is IZPWQTQAXMEDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO3/c1-11-5-2-3-6-12(11)9-20-15(21)10-23-17(22)16-13(18)7-4-8-14(16)19/h2-8H,9-10H2,1H3,(H,20,21).
What are the key properties of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,6-difluorobenzoate?
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,6-difluorobenzoate has a molecular weight of 319.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,6-difluorobenzoate is sourced from PubChem (CID 9203339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).