[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate

C14H12F2N2O3 — CID 17495473

IUPAC[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
SMILESCC(OC(=O)c1ccc[nH]1)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C14H12F2N2O3/c1-8(21-14(20)11-3-2-6-17-11)13(19)18-12-7-9(15)4-5-10(12)16/h2-8,17H,1H3,(H,18,19)
InChIKeyOMVPITCETDVONQ-UHFFFAOYSA-N
MW294.26 g/mol
LogP2.48
Rot. Bonds4

About [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate

[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate (PubChem CID 17495473) has the molecular formula C14H12F2N2O3 and a molecular weight of 294.26 g/mol. Its IUPAC name is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
PubChem CID17495473
Molecular FormulaC14H12F2N2O3
Molecular Weight294.26 g/mol
Exact Mass294.08
IUPAC Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
SMILESCC(OC(=O)c1ccc[nH]1)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C14H12F2N2O3/c1-8(21-14(20)11-3-2-6-17-11)13(19)18-12-7-9(15)4-5-10(12)16/h2-8,17H,1H3,(H,18,19)
InChIKeyOMVPITCETDVONQ-UHFFFAOYSA-N
XLogP2.48
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate (CID 17495473) is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate is CC(OC(=O)c1ccc[nH]1)C(=O)Nc1cc(F)ccc1F.
What is the InChIKey of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
The InChIKey is OMVPITCETDVONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O3/c1-8(21-14(20)11-3-2-6-17-11)13(19)18-12-7-9(15)4-5-10(12)16/h2-8,17H,1H3,(H,18,19).
What are the key properties of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate?
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate has a molecular weight of 294.26 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 17495473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).