1-(2,6-difluorophenyl)ethyl 5-acetyl-1H-pyrrole-2-carboxylate

C15H13F2NO3 — CID 146090978

IUPAC1-(2,6-difluorophenyl)ethyl 5-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1ccc(C(=O)OC(C)c2c(F)cccc2F)[nH]1
InChIInChI=1S/C15H13F2NO3/c1-8(19)12-6-7-13(18-12)15(20)21-9(2)14-10(16)4-3-5-11(14)17/h3-7,9,18H,1-2H3
InChIKeyKKKDCIVGSJBPQG-UHFFFAOYSA-N
MW293.27 g/mol
LogP3.41
Rot. Bonds4

About 1-(2,6-difluorophenyl)ethyl 5-acetyl-1H-pyrrole-2-carboxylate

1-(2,6-difluorophenyl)ethyl 5-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 146090978) has the molecular formula C15H13F2NO3 and a molecular weight of 293.27 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)ethyl 5-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)ethyl 5-acetyl-1H-pyrrole-2-carboxylate
PubChem CID146090978
Molecular FormulaC15H13F2NO3
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC Name1-(2,6-difluorophenyl)ethyl 5-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1ccc(C(=O)OC(C)c2c(F)cccc2F)[nH]1
InChIInChI=1S/C15H13F2NO3/c1-8(19)12-6-7-13(18-12)15(20)21-9(2)14-10(16)4-3-5-11(14)17/h3-7,9,18H,1-2H3
InChIKeyKKKDCIVGSJBPQG-UHFFFAOYSA-N
XLogP3.41
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2,6-difluorophenyl)ethyl 5-acetyl-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-1-(2,6-difluorophenyl)ethyl] 4-(3,6-dioxodiazinan-1-yl)benzoate
CID 97020541
4-O-[1-(2,6-difluorophenyl)ethyl] 1-O-(2-methylpropyl) butanedioate
CID 91717275
1-(2,6-difluorophenyl)ethyl formate
CID 141266097
1-phenylethyl 2,3-difluorobenzoate
CID 62865632
[1-carbamoyloxy-1-(2,6-difluorophenyl)propan-2-yl] carbamate
CID 123975070
1-(2,6-difluorophenyl)ethanol
CID 5012075
N-[1-(2,6-difluorophenyl)ethyl]hydroxylamine
CID 82684718
5-(2,6-difluorophenyl)hexan-2-one
CID 83925322
1,3-difluoro-2-[1-(2-methylpropoxy)ethyl]benzene
CID 91717246
3-fluoro-2-propan-2-ylphenol
CID 169008689
propan-2-yl 4-fluoro-5-iodo-1H-pyrrole-2-carboxylate
CID 133061244
propan-2-yl (4R)-4-(2,6-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7832282

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)ethyl 5-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 1-(2,6-difluorophenyl)ethyl 5-acetyl-1H-pyrrole-2-carboxylate (CID 146090978) is 1-(2,6-difluorophenyl)ethyl 5-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 1-(2,6-difluorophenyl)ethyl 5-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 1-(2,6-difluorophenyl)ethyl 5-acetyl-1H-pyrrole-2-carboxylate is CC(=O)c1ccc(C(=O)OC(C)c2c(F)cccc2F)[nH]1.
What is the InChIKey of 1-(2,6-difluorophenyl)ethyl 5-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is KKKDCIVGSJBPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO3/c1-8(19)12-6-7-13(18-12)15(20)21-9(2)14-10(16)4-3-5-11(14)17/h3-7,9,18H,1-2H3.
What are the key properties of 1-(2,6-difluorophenyl)ethyl 5-acetyl-1H-pyrrole-2-carboxylate?
1-(2,6-difluorophenyl)ethyl 5-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 293.27 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)ethyl 5-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 146090978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).