2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]benzoic acid

C14H12F2N2O3 — CID 114608561

IUPAC2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)c1cccn1CC(F)F
InChIInChI=1S/C14H12F2N2O3/c15-12(16)8-18-7-3-6-11(18)13(19)17-10-5-2-1-4-9(10)14(20)21/h1-7,12H,8H2,(H,17,19)(H,20,21)
InChIKeyCZDOHYZNWSPQMY-UHFFFAOYSA-N
MW294.26 g/mol
LogP2.70
Rot. Bonds5

About 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]benzoic acid

2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 114608561) has the molecular formula C14H12F2N2O3 and a molecular weight of 294.26 g/mol. Its IUPAC name is 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]benzoic acid
PubChem CID114608561
Molecular FormulaC14H12F2N2O3
Molecular Weight294.26 g/mol
Exact Mass294.08
IUPAC Name2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)c1cccn1CC(F)F
InChIInChI=1S/C14H12F2N2O3/c15-12(16)8-18-7-3-6-11(18)13(19)17-10-5-2-1-4-9(10)14(20)21/h1-7,12H,8H2,(H,17,19)(H,20,21)
InChIKeyCZDOHYZNWSPQMY-UHFFFAOYSA-N
XLogP2.70
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyridine-4-carboxylic acid
CID 114608880
N-(2-bromo-4-chlorophenyl)-1-(2,2-difluoroethyl)pyrrole-2-carboxamide
CID 114609297
5-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]pyridine-2-carboxylic acid
CID 114609053
N-(5-bromo-2-chlorophenyl)-1-(2,2-difluoroethyl)pyrrole-2-carboxamide
CID 114609241
N-(2-bromo-5-methylphenyl)-1-(2,2-difluoroethyl)pyrrole-2-carboxamide
CID 114609318
1-(2,2-difluoroethyl)-N-[4-(hydroxymethyl)phenyl]pyrrole-2-carboxamide
CID 114609610
1-(2,2-difluoroethyl)-N-(2-hydroxy-2-phenylethyl)pyrrole-2-carboxamide
CID 114609452
N-(5-bromo-2-methoxyphenyl)-1-(2,2-difluoroethyl)pyrrole-2-carboxamide
CID 114609230
methyl 3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylate
CID 114610707
1-(2,2-difluoroethyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyrrole-2-carboxamide
CID 107846949
3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]-2-methylpropanoic acid
CID 114608790
(2R)-2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]butanoic acid
CID 104939949

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]benzoic acid (CID 114608561) is 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]benzoic acid is O=C(O)c1ccccc1NC(=O)c1cccn1CC(F)F.
What is the InChIKey of 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]benzoic acid?
The InChIKey is CZDOHYZNWSPQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O3/c15-12(16)8-18-7-3-6-11(18)13(19)17-10-5-2-1-4-9(10)14(20)21/h1-7,12H,8H2,(H,17,19)(H,20,21).
What are the key properties of 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]benzoic acid?
2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]benzoic acid has a molecular weight of 294.26 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 114608561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).