[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 4-methylbenzoate

C17H15F2NO3 — CID 50926035

IUPAC[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCc2ccc(F)cc2F)cc1
InChIInChI=1S/C17H15F2NO3/c1-11-2-4-12(5-3-11)17(22)23-10-16(21)20-9-13-6-7-14(18)8-15(13)19/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyKBVWGEBYMMDQSL-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.75
Rot. Bonds5

About [2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 4-methylbenzoate

[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 4-methylbenzoate (PubChem CID 50926035) has the molecular formula C17H15F2NO3 and a molecular weight of 319.31 g/mol. Its IUPAC name is [2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 4-methylbenzoate
PubChem CID50926035
Molecular FormulaC17H15F2NO3
Molecular Weight319.31 g/mol
Exact Mass319.10
IUPAC Name[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCc2ccc(F)cc2F)cc1
InChIInChI=1S/C17H15F2NO3/c1-11-2-4-12(5-3-11)17(22)23-10-16(21)20-9-13-6-7-14(18)8-15(13)19/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyKBVWGEBYMMDQSL-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

Analyze [2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 46860456
[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 50926048
1-O-methyl 4-O-[2-[(4-methylphenyl)methylamino]-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7296519
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate
CID 8807853
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-aminobenzoate
CID 23999522
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 40722597
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-chlorobenzoate
CID 2629130
N-[(2,4-difluorophenyl)methyl]-2-phenoxyacetamide
CID 110782203
[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 71823360
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluorobenzoate
CID 46860445
3-amino-N-[(2,4-difluorophenyl)methyl]butanamide;hydrochloride
CID 119708041

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 4-methylbenzoate?
The IUPAC name of [2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 4-methylbenzoate (CID 50926035) is [2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 4-methylbenzoate.
What is the SMILES notation for [2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 4-methylbenzoate?
The canonical SMILES for [2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)NCc2ccc(F)cc2F)cc1.
What is the InChIKey of [2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 4-methylbenzoate?
The InChIKey is KBVWGEBYMMDQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO3/c1-11-2-4-12(5-3-11)17(22)23-10-16(21)20-9-13-6-7-14(18)8-15(13)19/h2-8H,9-10H2,1H3,(H,20,21).
What are the key properties of [2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 4-methylbenzoate?
[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 4-methylbenzoate 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-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 4-methylbenzoate is sourced from PubChem (CID 50926035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).