1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole

C11H15F3N2O — CID 138654903

IUPAC1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1ccn(CCC2CCOCC2)n1
InChIInChI=1S/C11H15F3N2O/c12-11(13,14)10-2-6-16(15-10)5-1-9-3-7-17-8-4-9/h2,6,9H,1,3-5,7-8H2
InChIKeyFCQILWYSMMGKQS-UHFFFAOYSA-N
MW248.25 g/mol
LogP2.72
Rot. Bonds3

About 1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole

1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole (PubChem CID 138654903) has the molecular formula C11H15F3N2O and a molecular weight of 248.25 g/mol. Its IUPAC name is 1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole
PubChem CID138654903
Molecular FormulaC11H15F3N2O
Molecular Weight248.25 g/mol
Exact Mass248.11
IUPAC Name1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1ccn(CCC2CCOCC2)n1
InChIInChI=1S/C11H15F3N2O/c12-11(13,14)10-2-6-16(15-10)5-1-9-3-7-17-8-4-9/h2,6,9H,1,3-5,7-8H2
InChIKeyFCQILWYSMMGKQS-UHFFFAOYSA-N
XLogP2.72
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole (CID 138654903) is 1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole is FC(F)(F)c1ccn(CCC2CCOCC2)n1.
What is the InChIKey of 1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is FCQILWYSMMGKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O/c12-11(13,14)10-2-6-16(15-10)5-1-9-3-7-17-8-4-9/h2,6,9H,1,3-5,7-8H2.
What are the key properties of 1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole?
1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 248.25 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxan-4-yl)ethyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 138654903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).