1-ethyl-4-(4,4,4-trifluorobutoxy)pyrazole

C9H13F3N2O — CID 116804444

IUPAC1-ethyl-4-(4,4,4-trifluorobutoxy)pyrazole
SMILESCCn1cc(OCCCC(F)(F)F)cn1
InChIInChI=1S/C9H13F3N2O/c1-2-14-7-8(6-13-14)15-5-3-4-9(10,11)12/h6-7H,2-5H2,1H3
InChIKeyLLUVVHOFCFMQAL-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.62
Rot. Bonds5

About 1-ethyl-4-(4,4,4-trifluorobutoxy)pyrazole

1-ethyl-4-(4,4,4-trifluorobutoxy)pyrazole (PubChem CID 116804444) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 1-ethyl-4-(4,4,4-trifluorobutoxy)pyrazole.

Molecular Properties

Compound Name1-ethyl-4-(4,4,4-trifluorobutoxy)pyrazole
PubChem CID116804444
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name1-ethyl-4-(4,4,4-trifluorobutoxy)pyrazole
SMILESCCn1cc(OCCCC(F)(F)F)cn1
InChIInChI=1S/C9H13F3N2O/c1-2-14-7-8(6-13-14)15-5-3-4-9(10,11)12/h6-7H,2-5H2,1H3
InChIKeyLLUVVHOFCFMQAL-UHFFFAOYSA-N
XLogP2.62
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-ethyl-4-(4,4,4-trifluorobutoxy)pyrazole?
The IUPAC name of 1-ethyl-4-(4,4,4-trifluorobutoxy)pyrazole (CID 116804444) is 1-ethyl-4-(4,4,4-trifluorobutoxy)pyrazole.
What is the SMILES notation for 1-ethyl-4-(4,4,4-trifluorobutoxy)pyrazole?
The canonical SMILES for 1-ethyl-4-(4,4,4-trifluorobutoxy)pyrazole is CCn1cc(OCCCC(F)(F)F)cn1.
What is the InChIKey of 1-ethyl-4-(4,4,4-trifluorobutoxy)pyrazole?
The InChIKey is LLUVVHOFCFMQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-2-14-7-8(6-13-14)15-5-3-4-9(10,11)12/h6-7H,2-5H2,1H3.
What are the key properties of 1-ethyl-4-(4,4,4-trifluorobutoxy)pyrazole?
1-ethyl-4-(4,4,4-trifluorobutoxy)pyrazole has a molecular weight of 222.21 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(4,4,4-trifluorobutoxy)pyrazole is sourced from PubChem (CID 116804444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).