3-tert-butyl-1-(trifluoromethyl)pyrazole

C8H11F3N2 — CID 170408563

IUPAC3-tert-butyl-1-(trifluoromethyl)pyrazole
SMILESCC(C)(C)c1ccn(C(F)(F)F)n1
InChIInChI=1S/C8H11F3N2/c1-7(2,3)6-4-5-13(12-6)8(9,10)11/h4-5H,1-3H3
InChIKeyIAOYVOXQXZBKIJ-UHFFFAOYSA-N
MW192.18 g/mol
LogP2.66
Rot. Bonds

About 3-tert-butyl-1-(trifluoromethyl)pyrazole

3-tert-butyl-1-(trifluoromethyl)pyrazole (PubChem CID 170408563) has the molecular formula C8H11F3N2 and a molecular weight of 192.18 g/mol. Its IUPAC name is 3-tert-butyl-1-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-tert-butyl-1-(trifluoromethyl)pyrazole
PubChem CID170408563
Molecular FormulaC8H11F3N2
Molecular Weight192.18 g/mol
Exact Mass192.09
IUPAC Name3-tert-butyl-1-(trifluoromethyl)pyrazole
SMILESCC(C)(C)c1ccn(C(F)(F)F)n1
InChIInChI=1S/C8H11F3N2/c1-7(2,3)6-4-5-13(12-6)8(9,10)11/h4-5H,1-3H3
InChIKeyIAOYVOXQXZBKIJ-UHFFFAOYSA-N
XLogP2.66
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(trifluoromethyl)pyrazole?
The IUPAC name of 3-tert-butyl-1-(trifluoromethyl)pyrazole (CID 170408563) is 3-tert-butyl-1-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-tert-butyl-1-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-tert-butyl-1-(trifluoromethyl)pyrazole is CC(C)(C)c1ccn(C(F)(F)F)n1.
What is the InChIKey of 3-tert-butyl-1-(trifluoromethyl)pyrazole?
The InChIKey is IAOYVOXQXZBKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2/c1-7(2,3)6-4-5-13(12-6)8(9,10)11/h4-5H,1-3H3.
What are the key properties of 3-tert-butyl-1-(trifluoromethyl)pyrazole?
3-tert-butyl-1-(trifluoromethyl)pyrazole has a molecular weight of 192.18 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(trifluoromethyl)pyrazole is sourced from PubChem (CID 170408563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).