[1-(difluoromethyl)imidazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate

C12H11F2N3O3 — CID 18208543

IUPAC[1-(difluoromethyl)imidazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCc2nccn2C(F)F)c1
InChIInChI=1S/C12H11F2N3O3/c1-7(18)8-4-9(16-5-8)11(19)20-6-10-15-2-3-17(10)12(13)14/h2-5,12,16H,6H2,1H3
InChIKeyBTXYZXIPKLJNQJ-UHFFFAOYSA-N
MW283.23 g/mol
LogP2.17
Rot. Bonds5

About [1-(difluoromethyl)imidazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate

[1-(difluoromethyl)imidazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 18208543) has the molecular formula C12H11F2N3O3 and a molecular weight of 283.23 g/mol. Its IUPAC name is [1-(difluoromethyl)imidazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-(difluoromethyl)imidazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID18208543
Molecular FormulaC12H11F2N3O3
Molecular Weight283.23 g/mol
Exact Mass283.08
IUPAC Name[1-(difluoromethyl)imidazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCc2nccn2C(F)F)c1
InChIInChI=1S/C12H11F2N3O3/c1-7(18)8-4-9(16-5-8)11(19)20-6-10-15-2-3-17(10)12(13)14/h2-5,12,16H,6H2,1H3
InChIKeyBTXYZXIPKLJNQJ-UHFFFAOYSA-N
XLogP2.17
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)imidazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [1-(difluoromethyl)imidazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate (CID 18208543) is [1-(difluoromethyl)imidazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [1-(difluoromethyl)imidazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [1-(difluoromethyl)imidazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate is CC(=O)c1c[nH]c(C(=O)OCc2nccn2C(F)F)c1.
What is the InChIKey of [1-(difluoromethyl)imidazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is BTXYZXIPKLJNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O3/c1-7(18)8-4-9(16-5-8)11(19)20-6-10-15-2-3-17(10)12(13)14/h2-5,12,16H,6H2,1H3.
What are the key properties of [1-(difluoromethyl)imidazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate?
[1-(difluoromethyl)imidazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 283.23 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)imidazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18208543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).