[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 3-fluorobenzoate

C16H12F3NO3 — CID 46860456

IUPAC[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 3-fluorobenzoate
SMILESO=C(COC(=O)c1cccc(F)c1)NCc1ccc(F)cc1F
InChIInChI=1S/C16H12F3NO3/c17-12-3-1-2-10(6-12)16(22)23-9-15(21)20-8-11-4-5-13(18)7-14(11)19/h1-7H,8-9H2,(H,20,21)
InChIKeyXPOCKNHIAXRDGS-UHFFFAOYSA-N
MW323.27 g/mol
LogP2.58
Rot. Bonds5

About [2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 3-fluorobenzoate

[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 3-fluorobenzoate (PubChem CID 46860456) has the molecular formula C16H12F3NO3 and a molecular weight of 323.27 g/mol. Its IUPAC name is [2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 3-fluorobenzoate
PubChem CID46860456
Molecular FormulaC16H12F3NO3
Molecular Weight323.27 g/mol
Exact Mass323.08
IUPAC Name[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 3-fluorobenzoate
SMILESO=C(COC(=O)c1cccc(F)c1)NCc1ccc(F)cc1F
InChIInChI=1S/C16H12F3NO3/c17-12-3-1-2-10(6-12)16(22)23-9-15(21)20-8-11-4-5-13(18)7-14(11)19/h1-7H,8-9H2,(H,20,21)
InChIKeyXPOCKNHIAXRDGS-UHFFFAOYSA-N
XLogP2.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 4-methylbenzoate
CID 50926035
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate
CID 8807853
[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 50926048
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-fluorobenzoate
CID 9198561
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate
CID 9198596
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-fluorobenzoate
CID 2455236
[2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate
CID 4125940
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-fluorobenzoate
CID 9198504
N-[(2,4-difluorophenyl)methyl]-2-phenoxyacetamide
CID 110782203
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-fluorobenzoate
CID 8612564
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate
CID 50929658
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,4-difluorobenzoate
CID 2555023

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 3-fluorobenzoate?
The IUPAC name of [2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 3-fluorobenzoate (CID 46860456) is [2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 3-fluorobenzoate.
What is the SMILES notation for [2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 3-fluorobenzoate?
The canonical SMILES for [2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 3-fluorobenzoate is O=C(COC(=O)c1cccc(F)c1)NCc1ccc(F)cc1F.
What is the InChIKey of [2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 3-fluorobenzoate?
The InChIKey is XPOCKNHIAXRDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO3/c17-12-3-1-2-10(6-12)16(22)23-9-15(21)20-8-11-4-5-13(18)7-14(11)19/h1-7H,8-9H2,(H,20,21).
What are the key properties of [2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 3-fluorobenzoate?
[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 3-fluorobenzoate has a molecular weight of 323.27 g/mol, XLogP of 2.58, 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] 3-fluorobenzoate is sourced from PubChem (CID 46860456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).