2-[1-(4-bromopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile

C10H8BrF3N4 — CID 87604768

IUPAC2-[1-(4-bromopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile
SMILESN#CC(C#N)C(Cn1cc(Br)cn1)CC(F)(F)F
InChIInChI=1S/C10H8BrF3N4/c11-9-4-17-18(6-9)5-7(1-10(12,13)14)8(2-15)3-16/h4,6-8H,1,5H2
InChIKeyGBUSOTWWCHZRBK-UHFFFAOYSA-N
MW321.10 g/mol
LogP2.88
Rot. Bonds4

About 2-[1-(4-bromopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile

2-[1-(4-bromopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile (PubChem CID 87604768) has the molecular formula C10H8BrF3N4 and a molecular weight of 321.10 g/mol. Its IUPAC name is 2-[1-(4-bromopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile.

Molecular Properties

Compound Name2-[1-(4-bromopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile
PubChem CID87604768
Molecular FormulaC10H8BrF3N4
Molecular Weight321.10 g/mol
Exact Mass319.99
IUPAC Name2-[1-(4-bromopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile
SMILESN#CC(C#N)C(Cn1cc(Br)cn1)CC(F)(F)F
InChIInChI=1S/C10H8BrF3N4/c11-9-4-17-18(6-9)5-7(1-10(12,13)14)8(2-15)3-16/h4,6-8H,1,5H2
InChIKeyGBUSOTWWCHZRBK-UHFFFAOYSA-N
XLogP2.88
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.10
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile?
The IUPAC name of 2-[1-(4-bromopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile (CID 87604768) is 2-[1-(4-bromopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile.
What is the SMILES notation for 2-[1-(4-bromopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile?
The canonical SMILES for 2-[1-(4-bromopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile is N#CC(C#N)C(Cn1cc(Br)cn1)CC(F)(F)F.
What is the InChIKey of 2-[1-(4-bromopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile?
The InChIKey is GBUSOTWWCHZRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3N4/c11-9-4-17-18(6-9)5-7(1-10(12,13)14)8(2-15)3-16/h4,6-8H,1,5H2.
What are the key properties of 2-[1-(4-bromopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile?
2-[1-(4-bromopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile has a molecular weight of 321.10 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromopyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile is sourced from PubChem (CID 87604768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).