1-benzyl-4-(3,4-difluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid

C18H15F2NO2 — CID 58312687

IUPAC1-benzyl-4-(3,4-difluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid
SMILESO=C(O)C1=C(c2ccc(F)c(F)c2)CN(Cc2ccccc2)C1
InChIInChI=1S/C18H15F2NO2/c19-16-7-6-13(8-17(16)20)14-10-21(11-15(14)18(22)23)9-12-4-2-1-3-5-12/h1-8H,9-11H2,(H,22,23)
InChIKeyWTFMKKWADSYQMN-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.32
Rot. Bonds4

About 1-benzyl-4-(3,4-difluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid

1-benzyl-4-(3,4-difluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid (PubChem CID 58312687) has the molecular formula C18H15F2NO2 and a molecular weight of 315.32 g/mol. Its IUPAC name is 1-benzyl-4-(3,4-difluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-(3,4-difluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid
PubChem CID58312687
Molecular FormulaC18H15F2NO2
Molecular Weight315.32 g/mol
Exact Mass315.11
IUPAC Name1-benzyl-4-(3,4-difluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid
SMILESO=C(O)C1=C(c2ccc(F)c(F)c2)CN(Cc2ccccc2)C1
InChIInChI=1S/C18H15F2NO2/c19-16-7-6-13(8-17(16)20)14-10-21(11-15(14)18(22)23)9-12-4-2-1-3-5-12/h1-8H,9-11H2,(H,22,23)
InChIKeyWTFMKKWADSYQMN-UHFFFAOYSA-N
XLogP3.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4,4-Diphenyl-3-buten-1-yl)-1,2,5,6-tetrahydro-3-pyridinecarboxylic acid
CID 134985
1-Benzyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid
CID 1515312
sodium 1-benzyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 72164326
3-(Dibenzylamino)propanoic acid
CID 294815
1-Benzyl-1,2,5,6-tetrahydropyridine-3-carboxylic acid hydrochloride
CID 165941393
1-benzyl-2H-pyridine-3-carboxylic acid
CID 18410440
1-(4-Fluorobenzyl)-1,2,3,6-tetrahydropyridine-4-carboxylic acid
CID 22334956
3-(Dibenzylamino)-2,2-difluoropropanoic acid
CID 11645169
(R)-3-(dibenzylamino)-2-fluoropropanoic acid
CID 15118946
3-(Dibenzylamino)-2-fluoropropanoic acid
CID 22178364
1-Benzyl-5-(4-fluoro-phenyl)-1,2,3,6-tetrahydro-pyridine-4-carboxylic acid
CID 23146847
1-benzyl-5-(4-fluoro-2-methylphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid
CID 23146855

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(3,4-difluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-(3,4-difluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid (CID 58312687) is 1-benzyl-4-(3,4-difluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-(3,4-difluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-(3,4-difluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid is O=C(O)C1=C(c2ccc(F)c(F)c2)CN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-4-(3,4-difluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid?
The InChIKey is WTFMKKWADSYQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2NO2/c19-16-7-6-13(8-17(16)20)14-10-21(11-15(14)18(22)23)9-12-4-2-1-3-5-12/h1-8H,9-11H2,(H,22,23).
What are the key properties of 1-benzyl-4-(3,4-difluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid?
1-benzyl-4-(3,4-difluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid has a molecular weight of 315.32 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(3,4-difluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid is sourced from PubChem (CID 58312687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).