2-phenyl-2-[4-[2-(trifluoromethyl)phenyl]but-1-ynyl]propanedinitrile

C20H13F3N2 — CID 164900875

IUPAC2-phenyl-2-[4-[2-(trifluoromethyl)phenyl]but-1-ynyl]propanedinitrile
SMILESN#CC(C#N)(C#CCCc1ccccc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C20H13F3N2/c21-20(22,23)18-12-5-4-8-16(18)9-6-7-13-19(14-24,15-25)17-10-2-1-3-11-17/h1-5,8,10-12H,6,9H2
InChIKeyGLKSPIRROUVRPM-UHFFFAOYSA-N
MW338.33 g/mol
LogP4.63
Rot. Bonds3

About 2-phenyl-2-[4-[2-(trifluoromethyl)phenyl]but-1-ynyl]propanedinitrile

2-phenyl-2-[4-[2-(trifluoromethyl)phenyl]but-1-ynyl]propanedinitrile (PubChem CID 164900875) has the molecular formula C20H13F3N2 and a molecular weight of 338.33 g/mol. Its IUPAC name is 2-phenyl-2-[4-[2-(trifluoromethyl)phenyl]but-1-ynyl]propanedinitrile.

Molecular Properties

Compound Name2-phenyl-2-[4-[2-(trifluoromethyl)phenyl]but-1-ynyl]propanedinitrile
PubChem CID164900875
Molecular FormulaC20H13F3N2
Molecular Weight338.33 g/mol
Exact Mass338.10
IUPAC Name2-phenyl-2-[4-[2-(trifluoromethyl)phenyl]but-1-ynyl]propanedinitrile
SMILESN#CC(C#N)(C#CCCc1ccccc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C20H13F3N2/c21-20(22,23)18-12-5-4-8-16(18)9-6-7-13-19(14-24,15-25)17-10-2-1-3-11-17/h1-5,8,10-12H,6,9H2
InChIKeyGLKSPIRROUVRPM-UHFFFAOYSA-N
XLogP4.63
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propanenitrile;3-[2-(trifluoromethyl)phenyl]propanenitrile
CID 163942227
1-(trifluoromethyl)-2-[2-[2-(trifluoromethyl)phenyl]ethyl]benzene
CID 2773232
2,2-dichloro-3-[2-(trifluoromethyl)phenyl]propanenitrile
CID 54101438
2-phenyl-2-(pyrazin-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]butanenitrile
CID 22366023
ethane;bis(1-(fluoromethyl)-2-(trifluoromethyl)benzene)
CID 145008249
4-[2-(trifluoromethyl)phenyl]but-2-yn-1-ol
CID 117265427
1-phenyl-2-[2-(trifluoromethyl)phenyl]ethanol
CID 25233734
4-[2-(trifluoromethyl)phenyl]butan-2-one
CID 11746021
2-amino-3-[2-(trifluoromethyl)phenyl]propan-1-ol
CID 155890357
4-[2-(trifluoromethyl)phenyl]butan-2-amine
CID 54775947
2-amino-3-[2-(trifluoromethyl)phenyl]propane-1,1-diol
CID 135188548
N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 14509279

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[4-[2-(trifluoromethyl)phenyl]but-1-ynyl]propanedinitrile?
The IUPAC name of 2-phenyl-2-[4-[2-(trifluoromethyl)phenyl]but-1-ynyl]propanedinitrile (CID 164900875) is 2-phenyl-2-[4-[2-(trifluoromethyl)phenyl]but-1-ynyl]propanedinitrile.
What is the SMILES notation for 2-phenyl-2-[4-[2-(trifluoromethyl)phenyl]but-1-ynyl]propanedinitrile?
The canonical SMILES for 2-phenyl-2-[4-[2-(trifluoromethyl)phenyl]but-1-ynyl]propanedinitrile is N#CC(C#N)(C#CCCc1ccccc1C(F)(F)F)c1ccccc1.
What is the InChIKey of 2-phenyl-2-[4-[2-(trifluoromethyl)phenyl]but-1-ynyl]propanedinitrile?
The InChIKey is GLKSPIRROUVRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2/c21-20(22,23)18-12-5-4-8-16(18)9-6-7-13-19(14-24,15-25)17-10-2-1-3-11-17/h1-5,8,10-12H,6,9H2.
What are the key properties of 2-phenyl-2-[4-[2-(trifluoromethyl)phenyl]but-1-ynyl]propanedinitrile?
2-phenyl-2-[4-[2-(trifluoromethyl)phenyl]but-1-ynyl]propanedinitrile has a molecular weight of 338.33 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[4-[2-(trifluoromethyl)phenyl]but-1-ynyl]propanedinitrile is sourced from PubChem (CID 164900875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).