[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,4-difluorobenzoate

C16H12ClF2NO3 — CID 2555023

IUPAC[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,4-difluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1F)NCc1ccccc1Cl
InChIInChI=1S/C16H12ClF2NO3/c17-13-4-2-1-3-10(13)8-20-15(21)9-23-16(22)12-6-5-11(18)7-14(12)19/h1-7H,8-9H2,(H,20,21)
InChIKeyBPLOTWPDWDZDSW-UHFFFAOYSA-N
MW339.73 g/mol
LogP3.09
Rot. Bonds5

About [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,4-difluorobenzoate

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,4-difluorobenzoate (PubChem CID 2555023) has the molecular formula C16H12ClF2NO3 and a molecular weight of 339.73 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,4-difluorobenzoate
PubChem CID2555023
Molecular FormulaC16H12ClF2NO3
Molecular Weight339.73 g/mol
Exact Mass339.05
IUPAC Name[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,4-difluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1F)NCc1ccccc1Cl
InChIInChI=1S/C16H12ClF2NO3/c17-13-4-2-1-3-10(13)8-20-15(21)9-23-16(22)12-6-5-11(18)7-14(12)19/h1-7H,8-9H2,(H,20,21)
InChIKeyBPLOTWPDWDZDSW-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-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-chlorobenzoate
CID 2624351
[2-(benzylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2338039
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 2691757
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613260
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 2569537
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2353384
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 7364201
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503054
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007363
N-[(2-chlorophenyl)methyl]-2-(2,4-difluorophenyl)sulfanylacetamide
CID 9046111
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2432360
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555012

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,4-difluorobenzoate?
The IUPAC name of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,4-difluorobenzoate (CID 2555023) is [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,4-difluorobenzoate.
What is the SMILES notation for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,4-difluorobenzoate?
The canonical SMILES for [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,4-difluorobenzoate is O=C(COC(=O)c1ccc(F)cc1F)NCc1ccccc1Cl.
What is the InChIKey of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,4-difluorobenzoate?
The InChIKey is BPLOTWPDWDZDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2NO3/c17-13-4-2-1-3-10(13)8-20-15(21)9-23-16(22)12-6-5-11(18)7-14(12)19/h1-7H,8-9H2,(H,20,21).
What are the key properties of [2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,4-difluorobenzoate?
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,4-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-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,4-difluorobenzoate is sourced from PubChem (CID 2555023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).