2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile

C12H7F3N2 — CID 15753030

IUPAC2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
SMILESN#Cc1cc(C(F)(F)F)[nH]c1-c1ccccc1
InChIInChI=1S/C12H7F3N2/c13-12(14,15)10-6-9(7-16)11(17-10)8-4-2-1-3-5-8/h1-6,17H
InChIKeyDGDYFXZGJTYCGX-UHFFFAOYSA-N
MW236.20 g/mol
LogP3.57
Rot. Bonds1

About 2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile

2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile (PubChem CID 15753030) has the molecular formula C12H7F3N2 and a molecular weight of 236.20 g/mol. Its IUPAC name is 2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
PubChem CID15753030
Molecular FormulaC12H7F3N2
Molecular Weight236.20 g/mol
Exact Mass236.06
IUPAC Name2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
SMILESN#Cc1cc(C(F)(F)F)[nH]c1-c1ccccc1
InChIInChI=1S/C12H7F3N2/c13-12(14,15)10-6-9(7-16)11(17-10)8-4-2-1-3-5-8/h1-6,17H
InChIKeyDGDYFXZGJTYCGX-UHFFFAOYSA-N
XLogP3.57
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The IUPAC name of 2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile (CID 15753030) is 2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile is N#Cc1cc(C(F)(F)F)[nH]c1-c1ccccc1.
What is the InChIKey of 2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The InChIKey is DGDYFXZGJTYCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2/c13-12(14,15)10-6-9(7-16)11(17-10)8-4-2-1-3-5-8/h1-6,17H.
What are the key properties of 2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile has a molecular weight of 236.20 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 15753030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).