2-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]methylidene]propanedinitrile

C15H8F3N3O — CID 2741862

IUPAC2-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cccn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H8F3N3O/c16-15(17,18)22-14-5-3-12(4-6-14)21-7-1-2-13(21)8-11(9-19)10-20/h1-8H
InChIKeyHVFYUNCIDUUQGM-UHFFFAOYSA-N
MW303.24 g/mol
LogP3.81
Rot. Bonds3

About 2-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]methylidene]propanedinitrile

2-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]methylidene]propanedinitrile (PubChem CID 2741862) has the molecular formula C15H8F3N3O and a molecular weight of 303.24 g/mol. Its IUPAC name is 2-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]methylidene]propanedinitrile
PubChem CID2741862
Molecular FormulaC15H8F3N3O
Molecular Weight303.24 g/mol
Exact Mass303.06
IUPAC Name2-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cccn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H8F3N3O/c16-15(17,18)22-14-5-3-12(4-6-14)21-7-1-2-13(21)8-11(9-19)10-20/h1-8H
InChIKeyHVFYUNCIDUUQGM-UHFFFAOYSA-N
XLogP3.81
TPSA61.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfonyl-3-[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]prop-2-enenitrile
CID 2741863
3-[1-(4-methoxyphenyl)pyrrol-2-yl]-2-naphthalen-2-ylprop-2-enenitrile
CID 3604436
5-chloro-3-methyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazole-4-carbonitrile
CID 19875222
3-[1-(4-fluorophenyl)pyrrol-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 4021162
3-chloro-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
CID 63384165
2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile
CID 4652089
2-[[2-fluoro-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168545319
(E)-2-cyano-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoic acid
CID 153251222
1-hydroxy-3-[4-(trifluoromethoxy)phenyl]-2H-triazole
CID 23048508
3-[1-(4-hydroxyphenyl)pyrrol-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3150879
2-[[4-(trifluoromethoxy)-2-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543634
3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 5243252

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]methylidene]propanedinitrile (CID 2741862) is 2-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1cccn1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]methylidene]propanedinitrile?
The InChIKey is HVFYUNCIDUUQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N3O/c16-15(17,18)22-14-5-3-12(4-6-14)21-7-1-2-13(21)8-11(9-19)10-20/h1-8H.
What are the key properties of 2-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]methylidene]propanedinitrile?
2-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]methylidene]propanedinitrile has a molecular weight of 303.24 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(trifluoromethoxy)phenyl]pyrrol-2-yl]methylidene]propanedinitrile is sourced from PubChem (CID 2741862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).