4-tert-butyl-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole

C10H12F6N2 — CID 58157492

IUPAC4-tert-butyl-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)c1cn(CC(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C10H12F6N2/c1-8(2,3)6-4-18(5-9(11,12)13)17-7(6)10(14,15)16/h4H,5H2,1-3H3
InChIKeyLJKMNKKCSPDMHP-UHFFFAOYSA-N
MW274.21 g/mol
LogP3.76
Rot. Bonds1

About 4-tert-butyl-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole

4-tert-butyl-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole (PubChem CID 58157492) has the molecular formula C10H12F6N2 and a molecular weight of 274.21 g/mol. Its IUPAC name is 4-tert-butyl-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-tert-butyl-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole
PubChem CID58157492
Molecular FormulaC10H12F6N2
Molecular Weight274.21 g/mol
Exact Mass274.09
IUPAC Name4-tert-butyl-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)c1cn(CC(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C10H12F6N2/c1-8(2,3)6-4-18(5-9(11,12)13)17-7(6)10(14,15)16/h4H,5H2,1-3H3
InChIKeyLJKMNKKCSPDMHP-UHFFFAOYSA-N
XLogP3.76
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-tert-butyl-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole (CID 58157492) is 4-tert-butyl-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-tert-butyl-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-tert-butyl-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole is CC(C)(C)c1cn(CC(F)(F)F)nc1C(F)(F)F.
What is the InChIKey of 4-tert-butyl-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is LJKMNKKCSPDMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F6N2/c1-8(2,3)6-4-18(5-9(11,12)13)17-7(6)10(14,15)16/h4H,5H2,1-3H3.
What are the key properties of 4-tert-butyl-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole?
4-tert-butyl-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 274.21 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 58157492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).