4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole;ethane

C8H12ClF3N2 — CID 168939220

IUPAC4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole;ethane
SMILESCC.Cc1nn(CC(F)(F)F)cc1Cl
InChIInChI=1S/C6H6ClF3N2.C2H6/c1-4-5(7)2-12(11-4)3-6(8,9)10;1-2/h2H,3H2,1H3;1-2H3
InChIKeyCKLKDKWFSYOXOI-UHFFFAOYSA-N
MW228.65 g/mol
LogP3.43
Rot. Bonds1

About 4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole;ethane

4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole;ethane (PubChem CID 168939220) has the molecular formula C8H12ClF3N2 and a molecular weight of 228.65 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole;ethane.

Molecular Properties

Compound Name4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole;ethane
PubChem CID168939220
Molecular FormulaC8H12ClF3N2
Molecular Weight228.65 g/mol
Exact Mass228.06
IUPAC Name4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole;ethane
SMILESCC.Cc1nn(CC(F)(F)F)cc1Cl
InChIInChI=1S/C6H6ClF3N2.C2H6/c1-4-5(7)2-12(11-4)3-6(8,9)10;1-2/h2H,3H2,1H3;1-2H3
InChIKeyCKLKDKWFSYOXOI-UHFFFAOYSA-N
XLogP3.43
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.65
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole;ethane?
The IUPAC name of 4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole;ethane (CID 168939220) is 4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole;ethane.
What is the SMILES notation for 4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole;ethane?
The canonical SMILES for 4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole;ethane is CC.Cc1nn(CC(F)(F)F)cc1Cl.
What is the InChIKey of 4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole;ethane?
The InChIKey is CKLKDKWFSYOXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3N2.C2H6/c1-4-5(7)2-12(11-4)3-6(8,9)10;1-2/h2H,3H2,1H3;1-2H3.
What are the key properties of 4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole;ethane?
4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole;ethane has a molecular weight of 228.65 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole;ethane is sourced from PubChem (CID 168939220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).