2-(4-chlorophenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrrole-3-carbonitrile

C15H12ClF3N2 — CID 19073539

IUPAC2-(4-chlorophenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrrole-3-carbonitrile
SMILESCC(C)n1c(C(F)(F)F)cc(C#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClF3N2/c1-9(2)21-13(15(17,18)19)7-11(8-20)14(21)10-3-5-12(16)6-4-10/h3-7,9H,1-2H3
InChIKeyXOQUMXXHPXVELD-UHFFFAOYSA-N
MW312.72 g/mol
LogP5.28
Rot. Bonds2

About 2-(4-chlorophenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrrole-3-carbonitrile

2-(4-chlorophenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrrole-3-carbonitrile (PubChem CID 19073539) has the molecular formula C15H12ClF3N2 and a molecular weight of 312.72 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrrole-3-carbonitrile
PubChem CID19073539
Molecular FormulaC15H12ClF3N2
Molecular Weight312.72 g/mol
Exact Mass312.06
IUPAC Name2-(4-chlorophenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrrole-3-carbonitrile
SMILESCC(C)n1c(C(F)(F)F)cc(C#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClF3N2/c1-9(2)21-13(15(17,18)19)7-11(8-20)14(21)10-3-5-12(16)6-4-10/h3-7,9H,1-2H3
InChIKeyXOQUMXXHPXVELD-UHFFFAOYSA-N
XLogP5.28
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.72
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The IUPAC name of 2-(4-chlorophenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrrole-3-carbonitrile (CID 19073539) is 2-(4-chlorophenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrrole-3-carbonitrile is CC(C)n1c(C(F)(F)F)cc(C#N)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The InChIKey is XOQUMXXHPXVELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N2/c1-9(2)21-13(15(17,18)19)7-11(8-20)14(21)10-3-5-12(16)6-4-10/h3-7,9H,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrrole-3-carbonitrile?
2-(4-chlorophenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrrole-3-carbonitrile has a molecular weight of 312.72 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-propan-2-yl-5-(trifluoromethyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 19073539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).