2-[1-(3-tert-butyl-4-chloropyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile

C14H16ClF3N4 — CID 87604966

IUPAC2-[1-(3-tert-butyl-4-chloropyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile
SMILESCC(C)(C)c1nn(CC(CC(F)(F)F)C(C#N)C#N)cc1Cl
InChIInChI=1S/C14H16ClF3N4/c1-13(2,3)12-11(15)8-22(21-12)7-9(4-14(16,17)18)10(5-19)6-20/h8-10H,4,7H2,1-3H3
InChIKeyKWDIJAXKDJAVKJ-UHFFFAOYSA-N
MW332.76 g/mol
LogP4.07
Rot. Bonds4

About 2-[1-(3-tert-butyl-4-chloropyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile

2-[1-(3-tert-butyl-4-chloropyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile (PubChem CID 87604966) has the molecular formula C14H16ClF3N4 and a molecular weight of 332.76 g/mol. Its IUPAC name is 2-[1-(3-tert-butyl-4-chloropyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile.

Molecular Properties

Compound Name2-[1-(3-tert-butyl-4-chloropyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile
PubChem CID87604966
Molecular FormulaC14H16ClF3N4
Molecular Weight332.76 g/mol
Exact Mass332.10
IUPAC Name2-[1-(3-tert-butyl-4-chloropyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile
SMILESCC(C)(C)c1nn(CC(CC(F)(F)F)C(C#N)C#N)cc1Cl
InChIInChI=1S/C14H16ClF3N4/c1-13(2,3)12-11(15)8-22(21-12)7-9(4-14(16,17)18)10(5-19)6-20/h8-10H,4,7H2,1-3H3
InChIKeyKWDIJAXKDJAVKJ-UHFFFAOYSA-N
XLogP4.07
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.76
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-tert-butyl-4-chloropyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile?
The IUPAC name of 2-[1-(3-tert-butyl-4-chloropyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile (CID 87604966) is 2-[1-(3-tert-butyl-4-chloropyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile.
What is the SMILES notation for 2-[1-(3-tert-butyl-4-chloropyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile?
The canonical SMILES for 2-[1-(3-tert-butyl-4-chloropyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile is CC(C)(C)c1nn(CC(CC(F)(F)F)C(C#N)C#N)cc1Cl.
What is the InChIKey of 2-[1-(3-tert-butyl-4-chloropyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile?
The InChIKey is KWDIJAXKDJAVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N4/c1-13(2,3)12-11(15)8-22(21-12)7-9(4-14(16,17)18)10(5-19)6-20/h8-10H,4,7H2,1-3H3.
What are the key properties of 2-[1-(3-tert-butyl-4-chloropyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile?
2-[1-(3-tert-butyl-4-chloropyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile has a molecular weight of 332.76 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-tert-butyl-4-chloropyrazol-1-yl)-4,4,4-trifluorobutan-2-yl]propanedinitrile is sourced from PubChem (CID 87604966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).