2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C11H8F6N4 — CID 86612657

IUPAC2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cn1cc(C(F)(F)F)cn1
InChIInChI=1S/C11H8F6N4/c12-10(13,14)2-1-9(5-18,6-19)7-21-4-8(3-20-21)11(15,16)17/h3-4H,1-2,7H2
InChIKeyWAZDKNBBFYZAGE-UHFFFAOYSA-N
MW310.20 g/mol
LogP3.28
Rot. Bonds4

About 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 86612657) has the molecular formula C11H8F6N4 and a molecular weight of 310.20 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID86612657
Molecular FormulaC11H8F6N4
Molecular Weight310.20 g/mol
Exact Mass310.07
IUPAC Name2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cn1cc(C(F)(F)F)cn1
InChIInChI=1S/C11H8F6N4/c12-10(13,14)2-1-9(5-18,6-19)7-21-4-8(3-20-21)11(15,16)17/h3-4H,1-2,7H2
InChIKeyWAZDKNBBFYZAGE-UHFFFAOYSA-N
XLogP3.28
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4,4-Difluorocyclohexyl)methyl]pyrazole-4-carbonitrile
CID 126790427
5,5,5-Trifluoro-2-isocyano-2-[(4-methylpyrazol-1-yl)methyl]pentanenitrile
CID 57712384
2-[(4-Bromopyrazol-1-yl)methyl]-5,5,5-trifluoro-2-isocyanopentanenitrile
CID 57712403
5,5,5-Trifluoro-2-[(4-iodopyrazol-1-yl)methyl]-2-isocyanopentanenitrile
CID 57712405
5,5,5-Trifluoro-2-isocyano-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]pentanenitrile
CID 57712428
1-(2-Cyclopropyl-2,2-difluoroethyl)-4-methylpyrazole
CID 58496302
2-[4-(Trifluoromethyl)pyrazol-1-yl]acetonitrile
CID 64179089
1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carbonitrile
CID 66509392
2-[4-(4-Methylpyrazol-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetonitrile
CID 68230920
1-(4,4-Difluorocyclohexyl)pyrazole-4-carbonitrile
CID 84734500
(1H-pyrazole-1-yl methyl) (3,3,3-trifluoropropyl) malononitrile
CID 86612638
[(4-methyl-1H-pyrazole-1-yl)](3,3,3-trifluoropropyl) malononitrile
CID 86612653

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 86612657) is 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is N#CC(C#N)(CCC(F)(F)F)Cn1cc(C(F)(F)F)cn1.
What is the InChIKey of 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is WAZDKNBBFYZAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6N4/c12-10(13,14)2-1-9(5-18,6-19)7-21-4-8(3-20-21)11(15,16)17/h3-4H,1-2,7H2.
What are the key properties of 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 310.20 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 86612657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).