1-(3-cyanophenyl)-5-ethyl-4-(trifluoromethyl)-2,3-dihydropyrrole-2-carboxylic acid

C15H13F3N2O2 — CID 123517123

IUPAC1-(3-cyanophenyl)-5-ethyl-4-(trifluoromethyl)-2,3-dihydropyrrole-2-carboxylic acid
SMILESCCC1=C(C(F)(F)F)CC(C(=O)O)N1c1cccc(C#N)c1
InChIInChI=1S/C15H13F3N2O2/c1-2-12-11(15(16,17)18)7-13(14(21)22)20(12)10-5-3-4-9(6-10)8-19/h3-6,13H,2,7H2,1H3,(H,21,22)
InChIKeyPGDMPFIGQBPVKN-UHFFFAOYSA-N
MW310.28 g/mol
LogP3.45
Rot. Bonds3

About 1-(3-cyanophenyl)-5-ethyl-4-(trifluoromethyl)-2,3-dihydropyrrole-2-carboxylic acid

1-(3-cyanophenyl)-5-ethyl-4-(trifluoromethyl)-2,3-dihydropyrrole-2-carboxylic acid (PubChem CID 123517123) has the molecular formula C15H13F3N2O2 and a molecular weight of 310.28 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-5-ethyl-4-(trifluoromethyl)-2,3-dihydropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyanophenyl)-5-ethyl-4-(trifluoromethyl)-2,3-dihydropyrrole-2-carboxylic acid
PubChem CID123517123
Molecular FormulaC15H13F3N2O2
Molecular Weight310.28 g/mol
Exact Mass310.09
IUPAC Name1-(3-cyanophenyl)-5-ethyl-4-(trifluoromethyl)-2,3-dihydropyrrole-2-carboxylic acid
SMILESCCC1=C(C(F)(F)F)CC(C(=O)O)N1c1cccc(C#N)c1
InChIInChI=1S/C15H13F3N2O2/c1-2-12-11(15(16,17)18)7-13(14(21)22)20(12)10-5-3-4-9(6-10)8-19/h3-6,13H,2,7H2,1H3,(H,21,22)
InChIKeyPGDMPFIGQBPVKN-UHFFFAOYSA-N
XLogP3.45
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-5-ethyl-4-(trifluoromethyl)-2,3-dihydropyrrole-2-carboxylic acid?
The IUPAC name of 1-(3-cyanophenyl)-5-ethyl-4-(trifluoromethyl)-2,3-dihydropyrrole-2-carboxylic acid (CID 123517123) is 1-(3-cyanophenyl)-5-ethyl-4-(trifluoromethyl)-2,3-dihydropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(3-cyanophenyl)-5-ethyl-4-(trifluoromethyl)-2,3-dihydropyrrole-2-carboxylic acid?
The canonical SMILES for 1-(3-cyanophenyl)-5-ethyl-4-(trifluoromethyl)-2,3-dihydropyrrole-2-carboxylic acid is CCC1=C(C(F)(F)F)CC(C(=O)O)N1c1cccc(C#N)c1.
What is the InChIKey of 1-(3-cyanophenyl)-5-ethyl-4-(trifluoromethyl)-2,3-dihydropyrrole-2-carboxylic acid?
The InChIKey is PGDMPFIGQBPVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2/c1-2-12-11(15(16,17)18)7-13(14(21)22)20(12)10-5-3-4-9(6-10)8-19/h3-6,13H,2,7H2,1H3,(H,21,22).
What are the key properties of 1-(3-cyanophenyl)-5-ethyl-4-(trifluoromethyl)-2,3-dihydropyrrole-2-carboxylic acid?
1-(3-cyanophenyl)-5-ethyl-4-(trifluoromethyl)-2,3-dihydropyrrole-2-carboxylic acid has a molecular weight of 310.28 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-5-ethyl-4-(trifluoromethyl)-2,3-dihydropyrrole-2-carboxylic acid is sourced from PubChem (CID 123517123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).