4-[2-(2,2-difluoroethoxy)ethoxy]-1-methylpyrazole

C8H12F2N2O2 — CID 99839020

IUPAC4-[2-(2,2-difluoroethoxy)ethoxy]-1-methylpyrazole
SMILESCn1cc(OCCOCC(F)F)cn1
InChIInChI=1S/C8H12F2N2O2/c1-12-5-7(4-11-12)14-3-2-13-6-8(9)10/h4-5,8H,2-3,6H2,1H3
InChIKeyCPBOERVCZBPWGS-UHFFFAOYSA-N
MW206.19 g/mol
LogP1.08
Rot. Bonds6

About 4-[2-(2,2-difluoroethoxy)ethoxy]-1-methylpyrazole

4-[2-(2,2-difluoroethoxy)ethoxy]-1-methylpyrazole (PubChem CID 99839020) has the molecular formula C8H12F2N2O2 and a molecular weight of 206.19 g/mol. Its IUPAC name is 4-[2-(2,2-difluoroethoxy)ethoxy]-1-methylpyrazole.

Molecular Properties

Compound Name4-[2-(2,2-difluoroethoxy)ethoxy]-1-methylpyrazole
PubChem CID99839020
Molecular FormulaC8H12F2N2O2
Molecular Weight206.19 g/mol
Exact Mass206.09
IUPAC Name4-[2-(2,2-difluoroethoxy)ethoxy]-1-methylpyrazole
SMILESCn1cc(OCCOCC(F)F)cn1
InChIInChI=1S/C8H12F2N2O2/c1-12-5-7(4-11-12)14-3-2-13-6-8(9)10/h4-5,8H,2-3,6H2,1H3
InChIKeyCPBOERVCZBPWGS-UHFFFAOYSA-N
XLogP1.08
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-difluoroethoxy)ethoxy]-1-methylpyrazole?
The IUPAC name of 4-[2-(2,2-difluoroethoxy)ethoxy]-1-methylpyrazole (CID 99839020) is 4-[2-(2,2-difluoroethoxy)ethoxy]-1-methylpyrazole.
What is the SMILES notation for 4-[2-(2,2-difluoroethoxy)ethoxy]-1-methylpyrazole?
The canonical SMILES for 4-[2-(2,2-difluoroethoxy)ethoxy]-1-methylpyrazole is Cn1cc(OCCOCC(F)F)cn1.
What is the InChIKey of 4-[2-(2,2-difluoroethoxy)ethoxy]-1-methylpyrazole?
The InChIKey is CPBOERVCZBPWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2O2/c1-12-5-7(4-11-12)14-3-2-13-6-8(9)10/h4-5,8H,2-3,6H2,1H3.
What are the key properties of 4-[2-(2,2-difluoroethoxy)ethoxy]-1-methylpyrazole?
4-[2-(2,2-difluoroethoxy)ethoxy]-1-methylpyrazole has a molecular weight of 206.19 g/mol, XLogP of 1.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-difluoroethoxy)ethoxy]-1-methylpyrazole is sourced from PubChem (CID 99839020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).