[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloro-4,5-difluorobenzoate

C12H12ClF2NO3 — CID 2419240

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloro-4,5-difluorobenzoate
SMILESCC(C)NC(=O)COC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C12H12ClF2NO3/c1-6(2)16-11(17)5-19-12(18)7-3-9(14)10(15)4-8(7)13/h3-4,6H,5H2,1-2H3,(H,16,17)
InChIKeyMMGBYFXEDFDPDN-UHFFFAOYSA-N
MW291.68 g/mol
LogP2.30
Rot. Bonds4

About [2-oxo-2-(propan-2-ylamino)ethyl] 2-chloro-4,5-difluorobenzoate

[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 2419240) has the molecular formula C12H12ClF2NO3 and a molecular weight of 291.68 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID2419240
Molecular FormulaC12H12ClF2NO3
Molecular Weight291.68 g/mol
Exact Mass291.05
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloro-4,5-difluorobenzoate
SMILESCC(C)NC(=O)COC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C12H12ClF2NO3/c1-6(2)16-11(17)5-19-12(18)7-3-9(14)10(15)4-8(7)13/h3-4,6H,5H2,1-2H3,(H,16,17)
InChIKeyMMGBYFXEDFDPDN-UHFFFAOYSA-N
XLogP2.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.68
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 2-chloro-4,5-difluorobenzoate (CID 2419240) is [2-oxo-2-(propan-2-ylamino)ethyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 2-chloro-4,5-difluorobenzoate is CC(C)NC(=O)COC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is MMGBYFXEDFDPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO3/c1-6(2)16-11(17)5-19-12(18)7-3-9(14)10(15)4-8(7)13/h3-4,6H,5H2,1-2H3,(H,16,17).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 2-chloro-4,5-difluorobenzoate?
[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 291.68 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 2419240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).