1-tert-butyl-5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazole

C10H13F5N2O — CID 23075674

IUPAC1-tert-butyl-5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)n1nc(C(F)(F)F)cc1OCC(F)F
InChIInChI=1S/C10H13F5N2O/c1-9(2,3)17-8(18-5-7(11)12)4-6(16-17)10(13,14)15/h4,7H,5H2,1-3H3
InChIKeyYUTYXKIHDFZOGJ-UHFFFAOYSA-N
MW272.22 g/mol
LogP3.30
Rot. Bonds3

About 1-tert-butyl-5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazole

1-tert-butyl-5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazole (PubChem CID 23075674) has the molecular formula C10H13F5N2O and a molecular weight of 272.22 g/mol. Its IUPAC name is 1-tert-butyl-5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-tert-butyl-5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazole
PubChem CID23075674
Molecular FormulaC10H13F5N2O
Molecular Weight272.22 g/mol
Exact Mass272.09
IUPAC Name1-tert-butyl-5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)n1nc(C(F)(F)F)cc1OCC(F)F
InChIInChI=1S/C10H13F5N2O/c1-9(2,3)17-8(18-5-7(11)12)4-6(16-17)10(13,14)15/h4,7H,5H2,1-3H3
InChIKeyYUTYXKIHDFZOGJ-UHFFFAOYSA-N
XLogP3.30
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-tert-butyl-5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazole (CID 23075674) is 1-tert-butyl-5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-tert-butyl-5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-tert-butyl-5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazole is CC(C)(C)n1nc(C(F)(F)F)cc1OCC(F)F.
What is the InChIKey of 1-tert-butyl-5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazole?
The InChIKey is YUTYXKIHDFZOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F5N2O/c1-9(2,3)17-8(18-5-7(11)12)4-6(16-17)10(13,14)15/h4,7H,5H2,1-3H3.
What are the key properties of 1-tert-butyl-5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazole?
1-tert-butyl-5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazole has a molecular weight of 272.22 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(2,2-difluoroethoxy)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 23075674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).