2-[4,4,4-trifluoro-1-[4-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]propanedinitrile

C11H8F6N4 — CID 87604359

IUPAC2-[4,4,4-trifluoro-1-[4-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]propanedinitrile
SMILESN#CC(C#N)C(Cn1cc(C(F)(F)F)cn1)CC(F)(F)F
InChIInChI=1S/C11H8F6N4/c12-10(13,14)1-7(8(2-18)3-19)5-21-6-9(4-20-21)11(15,16)17/h4,6-8H,1,5H2
InChIKeyREBQQEURKOGSSZ-UHFFFAOYSA-N
MW310.20 g/mol
LogP3.13
Rot. Bonds4

About 2-[4,4,4-trifluoro-1-[4-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]propanedinitrile

2-[4,4,4-trifluoro-1-[4-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]propanedinitrile (PubChem CID 87604359) has the molecular formula C11H8F6N4 and a molecular weight of 310.20 g/mol. Its IUPAC name is 2-[4,4,4-trifluoro-1-[4-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]propanedinitrile.

Molecular Properties

Compound Name2-[4,4,4-trifluoro-1-[4-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]propanedinitrile
PubChem CID87604359
Molecular FormulaC11H8F6N4
Molecular Weight310.20 g/mol
Exact Mass310.07
IUPAC Name2-[4,4,4-trifluoro-1-[4-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]propanedinitrile
SMILESN#CC(C#N)C(Cn1cc(C(F)(F)F)cn1)CC(F)(F)F
InChIInChI=1S/C11H8F6N4/c12-10(13,14)1-7(8(2-18)3-19)5-21-6-9(4-20-21)11(15,16)17/h4,6-8H,1,5H2
InChIKeyREBQQEURKOGSSZ-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4,4,4-trifluoro-1-[4-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]propanedinitrile?
The IUPAC name of 2-[4,4,4-trifluoro-1-[4-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]propanedinitrile (CID 87604359) is 2-[4,4,4-trifluoro-1-[4-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]propanedinitrile.
What is the SMILES notation for 2-[4,4,4-trifluoro-1-[4-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]propanedinitrile?
The canonical SMILES for 2-[4,4,4-trifluoro-1-[4-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]propanedinitrile is N#CC(C#N)C(Cn1cc(C(F)(F)F)cn1)CC(F)(F)F.
What is the InChIKey of 2-[4,4,4-trifluoro-1-[4-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]propanedinitrile?
The InChIKey is REBQQEURKOGSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6N4/c12-10(13,14)1-7(8(2-18)3-19)5-21-6-9(4-20-21)11(15,16)17/h4,6-8H,1,5H2.
What are the key properties of 2-[4,4,4-trifluoro-1-[4-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]propanedinitrile?
2-[4,4,4-trifluoro-1-[4-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]propanedinitrile has a molecular weight of 310.20 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4,4-trifluoro-1-[4-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]propanedinitrile is sourced from PubChem (CID 87604359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).