[2-(benzylamino)-2-oxoethyl] 2,4-difluorobenzoate

C16H13F2NO3 — CID 2338039

IUPAC[2-(benzylamino)-2-oxoethyl] 2,4-difluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1F)NCc1ccccc1
InChIInChI=1S/C16H13F2NO3/c17-12-6-7-13(14(18)8-12)16(21)22-10-15(20)19-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,20)
InChIKeyQCEDGSCPUGKSIL-UHFFFAOYSA-N
MW305.28 g/mol
LogP2.44
Rot. Bonds5

About [2-(benzylamino)-2-oxoethyl] 2,4-difluorobenzoate

[2-(benzylamino)-2-oxoethyl] 2,4-difluorobenzoate (PubChem CID 2338039) has the molecular formula C16H13F2NO3 and a molecular weight of 305.28 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2,4-difluorobenzoate
PubChem CID2338039
Molecular FormulaC16H13F2NO3
Molecular Weight305.28 g/mol
Exact Mass305.09
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2,4-difluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1F)NCc1ccccc1
InChIInChI=1S/C16H13F2NO3/c17-12-6-7-13(14(18)8-12)16(21)22-10-15(20)19-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,20)
InChIKeyQCEDGSCPUGKSIL-UHFFFAOYSA-N
XLogP2.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,4-difluorobenzoate
CID 2555023
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555012
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837297
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2,5-difluorobenzoate
CID 50929815
[2-(benzylamino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2544191
[2-(dibenzylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 23988753
[2-(2,6-difluoroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555034
[2-(benzylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2335043
[2-oxo-2-(4-phenoxyanilino)ethyl] 2,4-difluorobenzoate
CID 7951628
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009259
N-[4-(benzylamino)-4-oxobutyl]-2,4-difluorobenzamide
CID 29414441
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 2542711

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 2,4-difluorobenzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2,4-difluorobenzoate (CID 2338039) is [2-(benzylamino)-2-oxoethyl] 2,4-difluorobenzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2,4-difluorobenzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2,4-difluorobenzoate is O=C(COC(=O)c1ccc(F)cc1F)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2,4-difluorobenzoate?
The InChIKey is QCEDGSCPUGKSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO3/c17-12-6-7-13(14(18)8-12)16(21)22-10-15(20)19-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,20).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2,4-difluorobenzoate?
[2-(benzylamino)-2-oxoethyl] 2,4-difluorobenzoate has a molecular weight of 305.28 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 2,4-difluorobenzoate is sourced from PubChem (CID 2338039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).