3-(1,1,2,2,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazole

C8H5F9N2O — CID 135352504

IUPAC3-(1,1,2,2,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazole
SMILESCn1cc(C(F)(F)F)c(OC(F)(F)C(F)(F)C(F)F)n1
InChIInChI=1S/C8H5F9N2O/c1-19-2-3(7(13,14)15)4(18-19)20-8(16,17)6(11,12)5(9)10/h2,5H,1H3
InChIKeyGULPOZWSDLHNKP-UHFFFAOYSA-N
MW316.12 g/mol
LogP3.31
Rot. Bonds4

About 3-(1,1,2,2,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazole

3-(1,1,2,2,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazole (PubChem CID 135352504) has the molecular formula C8H5F9N2O and a molecular weight of 316.12 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-(1,1,2,2,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazole
PubChem CID135352504
Molecular FormulaC8H5F9N2O
Molecular Weight316.12 g/mol
Exact Mass316.03
IUPAC Name3-(1,1,2,2,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazole
SMILESCn1cc(C(F)(F)F)c(OC(F)(F)C(F)(F)C(F)F)n1
InChIInChI=1S/C8H5F9N2O/c1-19-2-3(7(13,14)15)4(18-19)20-8(16,17)6(11,12)5(9)10/h2,5H,1H3
InChIKeyGULPOZWSDLHNKP-UHFFFAOYSA-N
XLogP3.31
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.12
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-1-methyl-1H-pyrazole-4-carbonitrile
CID 82651116
3-(Difluoromethoxy)-1,4-dimethylpyrazole
CID 59340904
5-(Difluoromethoxy)-1,4-dimethylpyrazole
CID 91531384
1-(Difluoromethyl)-3-ethoxy-1H-pyrazole
CID 118164917
4-(Difluoromethyl)-5-ethoxy-1-methylpyrazole
CID 118271004
1-Methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole
CID 134606108
4-Fluoro-1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole
CID 140313059
3-Methoxy-1-methyl-4-(trifluoromethyl)pyrazole
CID 140430866
3-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
CID 141083368
1-Methyl-5-(2,2,2-trifluoroethoxy)pyrazole
CID 141420719
1-(Difluoromethyl)-4-methyl-5-(trifluoromethoxy)pyrazole
CID 141420724
1-Ethyl-4-fluoro-5-prop-2-ynoxypyrazole
CID 141420726

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazole?
The IUPAC name of 3-(1,1,2,2,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazole (CID 135352504) is 3-(1,1,2,2,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-(1,1,2,2,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-(1,1,2,2,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazole is Cn1cc(C(F)(F)F)c(OC(F)(F)C(F)(F)C(F)F)n1.
What is the InChIKey of 3-(1,1,2,2,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazole?
The InChIKey is GULPOZWSDLHNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F9N2O/c1-19-2-3(7(13,14)15)4(18-19)20-8(16,17)6(11,12)5(9)10/h2,5H,1H3.
What are the key properties of 3-(1,1,2,2,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazole?
3-(1,1,2,2,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazole has a molecular weight of 316.12 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3-hexafluoropropoxy)-1-methyl-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 135352504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).