1-[2-(3,3-dimethylbutoxy)-5-fluorophenyl]-3-(trifluoromethyl)pyrazole

C16H18F4N2O — CID 70807979

IUPAC1-[2-(3,3-dimethylbutoxy)-5-fluorophenyl]-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)CCOc1ccc(F)cc1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C16H18F4N2O/c1-15(2,3)7-9-23-13-5-4-11(17)10-12(13)22-8-6-14(21-22)16(18,19)20/h4-6,8,10H,7,9H2,1-3H3
InChIKeyLFGMIXLOHIXPNN-UHFFFAOYSA-N
MW330.33 g/mol
LogP4.85
Rot. Bonds4

About 1-[2-(3,3-dimethylbutoxy)-5-fluorophenyl]-3-(trifluoromethyl)pyrazole

1-[2-(3,3-dimethylbutoxy)-5-fluorophenyl]-3-(trifluoromethyl)pyrazole (PubChem CID 70807979) has the molecular formula C16H18F4N2O and a molecular weight of 330.33 g/mol. Its IUPAC name is 1-[2-(3,3-dimethylbutoxy)-5-fluorophenyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[2-(3,3-dimethylbutoxy)-5-fluorophenyl]-3-(trifluoromethyl)pyrazole
PubChem CID70807979
Molecular FormulaC16H18F4N2O
Molecular Weight330.33 g/mol
Exact Mass330.14
IUPAC Name1-[2-(3,3-dimethylbutoxy)-5-fluorophenyl]-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)CCOc1ccc(F)cc1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C16H18F4N2O/c1-15(2,3)7-9-23-13-5-4-11(17)10-12(13)22-8-6-14(21-22)16(18,19)20/h4-6,8,10H,7,9H2,1-3H3
InChIKeyLFGMIXLOHIXPNN-UHFFFAOYSA-N
XLogP4.85
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-dimethylbutoxy)-5-fluorophenyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[2-(3,3-dimethylbutoxy)-5-fluorophenyl]-3-(trifluoromethyl)pyrazole (CID 70807979) is 1-[2-(3,3-dimethylbutoxy)-5-fluorophenyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[2-(3,3-dimethylbutoxy)-5-fluorophenyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[2-(3,3-dimethylbutoxy)-5-fluorophenyl]-3-(trifluoromethyl)pyrazole is CC(C)(C)CCOc1ccc(F)cc1-n1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-[2-(3,3-dimethylbutoxy)-5-fluorophenyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is LFGMIXLOHIXPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4N2O/c1-15(2,3)7-9-23-13-5-4-11(17)10-12(13)22-8-6-14(21-22)16(18,19)20/h4-6,8,10H,7,9H2,1-3H3.
What are the key properties of 1-[2-(3,3-dimethylbutoxy)-5-fluorophenyl]-3-(trifluoromethyl)pyrazole?
1-[2-(3,3-dimethylbutoxy)-5-fluorophenyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 330.33 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-dimethylbutoxy)-5-fluorophenyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 70807979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).