2-(4-chlorophenyl)-1-(ethoxymethyl)-4-(trifluoromethyl)pyrrole-3-carbonitrile

C15H12ClF3N2O — CID 15300818

IUPAC2-(4-chlorophenyl)-1-(ethoxymethyl)-4-(trifluoromethyl)pyrrole-3-carbonitrile
SMILESCCOCn1cc(C(F)(F)F)c(C#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClF3N2O/c1-2-22-9-21-8-13(15(17,18)19)12(7-20)14(21)10-3-5-11(16)6-4-10/h3-6,8H,2,9H2,1H3
InChIKeyQZNSOJCSISPWGE-UHFFFAOYSA-N
MW328.72 g/mol
LogP4.69
Rot. Bonds4

About 2-(4-chlorophenyl)-1-(ethoxymethyl)-4-(trifluoromethyl)pyrrole-3-carbonitrile

2-(4-chlorophenyl)-1-(ethoxymethyl)-4-(trifluoromethyl)pyrrole-3-carbonitrile (PubChem CID 15300818) has the molecular formula C15H12ClF3N2O and a molecular weight of 328.72 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(ethoxymethyl)-4-(trifluoromethyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(ethoxymethyl)-4-(trifluoromethyl)pyrrole-3-carbonitrile
PubChem CID15300818
Molecular FormulaC15H12ClF3N2O
Molecular Weight328.72 g/mol
Exact Mass328.06
IUPAC Name2-(4-chlorophenyl)-1-(ethoxymethyl)-4-(trifluoromethyl)pyrrole-3-carbonitrile
SMILESCCOCn1cc(C(F)(F)F)c(C#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClF3N2O/c1-2-22-9-21-8-13(15(17,18)19)12(7-20)14(21)10-3-5-11(16)6-4-10/h3-6,8H,2,9H2,1H3
InChIKeyQZNSOJCSISPWGE-UHFFFAOYSA-N
XLogP4.69
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.72
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(ethoxymethyl)-4-(trifluoromethyl)pyrrole-3-carbonitrile?
The IUPAC name of 2-(4-chlorophenyl)-1-(ethoxymethyl)-4-(trifluoromethyl)pyrrole-3-carbonitrile (CID 15300818) is 2-(4-chlorophenyl)-1-(ethoxymethyl)-4-(trifluoromethyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(ethoxymethyl)-4-(trifluoromethyl)pyrrole-3-carbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-1-(ethoxymethyl)-4-(trifluoromethyl)pyrrole-3-carbonitrile is CCOCn1cc(C(F)(F)F)c(C#N)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-(ethoxymethyl)-4-(trifluoromethyl)pyrrole-3-carbonitrile?
The InChIKey is QZNSOJCSISPWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N2O/c1-2-22-9-21-8-13(15(17,18)19)12(7-20)14(21)10-3-5-11(16)6-4-10/h3-6,8H,2,9H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-1-(ethoxymethyl)-4-(trifluoromethyl)pyrrole-3-carbonitrile?
2-(4-chlorophenyl)-1-(ethoxymethyl)-4-(trifluoromethyl)pyrrole-3-carbonitrile has a molecular weight of 328.72 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(ethoxymethyl)-4-(trifluoromethyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 15300818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).