1-tert-butyl-4-(2,2,2-trifluoroethoxy)pyrazole

C9H13F3N2O — CID 139460194

IUPAC1-tert-butyl-4-(2,2,2-trifluoroethoxy)pyrazole
SMILESCC(C)(C)n1cc(OCC(F)(F)F)cn1
InChIInChI=1S/C9H13F3N2O/c1-8(2,3)14-5-7(4-13-14)15-6-9(10,11)12/h4-5H,6H2,1-3H3
InChIKeyQYWVVZNOHLTRDB-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.58
Rot. Bonds2

About 1-tert-butyl-4-(2,2,2-trifluoroethoxy)pyrazole

1-tert-butyl-4-(2,2,2-trifluoroethoxy)pyrazole (PubChem CID 139460194) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 1-tert-butyl-4-(2,2,2-trifluoroethoxy)pyrazole.

Molecular Properties

Compound Name1-tert-butyl-4-(2,2,2-trifluoroethoxy)pyrazole
PubChem CID139460194
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name1-tert-butyl-4-(2,2,2-trifluoroethoxy)pyrazole
SMILESCC(C)(C)n1cc(OCC(F)(F)F)cn1
InChIInChI=1S/C9H13F3N2O/c1-8(2,3)14-5-7(4-13-14)15-6-9(10,11)12/h4-5H,6H2,1-3H3
InChIKeyQYWVVZNOHLTRDB-UHFFFAOYSA-N
XLogP2.58
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(2,2,2-trifluoroethoxy)pyrazole?
The IUPAC name of 1-tert-butyl-4-(2,2,2-trifluoroethoxy)pyrazole (CID 139460194) is 1-tert-butyl-4-(2,2,2-trifluoroethoxy)pyrazole.
What is the SMILES notation for 1-tert-butyl-4-(2,2,2-trifluoroethoxy)pyrazole?
The canonical SMILES for 1-tert-butyl-4-(2,2,2-trifluoroethoxy)pyrazole is CC(C)(C)n1cc(OCC(F)(F)F)cn1.
What is the InChIKey of 1-tert-butyl-4-(2,2,2-trifluoroethoxy)pyrazole?
The InChIKey is QYWVVZNOHLTRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-8(2,3)14-5-7(4-13-14)15-6-9(10,11)12/h4-5H,6H2,1-3H3.
What are the key properties of 1-tert-butyl-4-(2,2,2-trifluoroethoxy)pyrazole?
1-tert-butyl-4-(2,2,2-trifluoroethoxy)pyrazole has a molecular weight of 222.21 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2,2,2-trifluoroethoxy)pyrazole is sourced from PubChem (CID 139460194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).