[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2,5-difluorobenzoate

C16H12ClF2NO3 — CID 50929815

IUPAC[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2,5-difluorobenzoate
SMILESO=C(COC(=O)c1cc(F)ccc1F)NCc1cccc(Cl)c1
InChIInChI=1S/C16H12ClF2NO3/c17-11-3-1-2-10(6-11)8-20-15(21)9-23-16(22)13-7-12(18)4-5-14(13)19/h1-7H,8-9H2,(H,20,21)
InChIKeyPLOQORPUAZRKOH-UHFFFAOYSA-N
MW339.73 g/mol
LogP3.09
Rot. Bonds5

About [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2,5-difluorobenzoate

[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2,5-difluorobenzoate (PubChem CID 50929815) has the molecular formula C16H12ClF2NO3 and a molecular weight of 339.73 g/mol. Its IUPAC name is [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2,5-difluorobenzoate.

Molecular Properties

Compound Name[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2,5-difluorobenzoate
PubChem CID50929815
Molecular FormulaC16H12ClF2NO3
Molecular Weight339.73 g/mol
Exact Mass339.05
IUPAC Name[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2,5-difluorobenzoate
SMILESO=C(COC(=O)c1cc(F)ccc1F)NCc1cccc(Cl)c1
InChIInChI=1S/C16H12ClF2NO3/c17-11-3-1-2-10(6-11)8-20-15(21)9-23-16(22)13-7-12(18)4-5-14(13)19/h1-7H,8-9H2,(H,20,21)
InChIKeyPLOQORPUAZRKOH-UHFFFAOYSA-N
XLogP3.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.73
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] 2,5-difluorobenzoate
CID 46925028
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] benzoate
CID 7514858
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387076
[2-(benzylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2338039
2-(2-chloro-4-fluorophenoxy)-N-[(3-chlorophenyl)methyl]acetamide
CID 7610294
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] furan-2-carboxylate
CID 7486670
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837297
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 23993753
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133481
5-chloro-N-[(3-chlorophenyl)methyl]-2-fluorobenzamide
CID 9079628
N-[(3-chlorophenyl)methyl]-2-methoxyacetamide
CID 60636717
[2-(2,5-difluoroanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620176

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2,5-difluorobenzoate?
The IUPAC name of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2,5-difluorobenzoate (CID 50929815) is [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2,5-difluorobenzoate.
What is the SMILES notation for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2,5-difluorobenzoate?
The canonical SMILES for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2,5-difluorobenzoate is O=C(COC(=O)c1cc(F)ccc1F)NCc1cccc(Cl)c1.
What is the InChIKey of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2,5-difluorobenzoate?
The InChIKey is PLOQORPUAZRKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2NO3/c17-11-3-1-2-10(6-11)8-20-15(21)9-23-16(22)13-7-12(18)4-5-14(13)19/h1-7H,8-9H2,(H,20,21).
What are the key properties of [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2,5-difluorobenzoate?
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2,5-difluorobenzoate has a molecular weight of 339.73 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2,5-difluorobenzoate is sourced from PubChem (CID 50929815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).