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

C16H12F3NO3 — CID 8807853

IUPAC[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate
SMILESO=C(COC(=O)c1cc(F)cc(F)c1)NCc1ccccc1F
InChIInChI=1S/C16H12F3NO3/c17-12-5-11(6-13(18)7-12)16(22)23-9-15(21)20-8-10-3-1-2-4-14(10)19/h1-7H,8-9H2,(H,20,21)
InChIKeyRNOYMIFCFNGUSL-UHFFFAOYSA-N
MW323.27 g/mol
LogP2.58
Rot. Bonds5

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

[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate (PubChem CID 8807853) has the molecular formula C16H12F3NO3 and a molecular weight of 323.27 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate
PubChem CID8807853
Molecular FormulaC16H12F3NO3
Molecular Weight323.27 g/mol
Exact Mass323.08
IUPAC Name[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate
SMILESO=C(COC(=O)c1cc(F)cc(F)c1)NCc1ccccc1F
InChIInChI=1S/C16H12F3NO3/c17-12-5-11(6-13(18)7-12)16(22)23-9-15(21)20-8-10-3-1-2-4-14(10)19/h1-7H,8-9H2,(H,20,21)
InChIKeyRNOYMIFCFNGUSL-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-bromophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate
CID 50929658
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-chloro-5-fluoro-4-hydroxybenzoate
CID 99799793
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007363
[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 46860456
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate
CID 9198596
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8808618
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 40750965
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203339
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 40722597
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 9080377
[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 4-methylbenzoate
CID 50926035
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(cyanomethylsulfonylmethyl)benzoate
CID 8644584

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate?
The IUPAC name of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate (CID 8807853) is [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate.
What is the SMILES notation for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate?
The canonical SMILES for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate is O=C(COC(=O)c1cc(F)cc(F)c1)NCc1ccccc1F.
What is the InChIKey of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate?
The InChIKey is RNOYMIFCFNGUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO3/c17-12-5-11(6-13(18)7-12)16(22)23-9-15(21)20-8-10-3-1-2-4-14(10)19/h1-7H,8-9H2,(H,20,21).
What are the key properties of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate?
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate 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-fluorophenyl)methylamino]-2-oxoethyl] 3,5-difluorobenzoate is sourced from PubChem (CID 8807853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).