2,2,2-trifluoro-1-(1-nonylpyrazol-4-yl)ethanone

C14H21F3N2O — CID 63754418

IUPAC2,2,2-trifluoro-1-(1-nonylpyrazol-4-yl)ethanone
SMILESCCCCCCCCCn1cc(C(=O)C(F)(F)F)cn1
InChIInChI=1S/C14H21F3N2O/c1-2-3-4-5-6-7-8-9-19-11-12(10-18-19)13(20)14(15,16)17/h10-11H,2-9H2,1H3
InChIKeyDZEYCPMIKZRDIO-UHFFFAOYSA-N
MW290.33 g/mol
LogP4.38
Rot. Bonds9

About 2,2,2-trifluoro-1-(1-nonylpyrazol-4-yl)ethanone

2,2,2-trifluoro-1-(1-nonylpyrazol-4-yl)ethanone (PubChem CID 63754418) has the molecular formula C14H21F3N2O and a molecular weight of 290.33 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(1-nonylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(1-nonylpyrazol-4-yl)ethanone
PubChem CID63754418
Molecular FormulaC14H21F3N2O
Molecular Weight290.33 g/mol
Exact Mass290.16
IUPAC Name2,2,2-trifluoro-1-(1-nonylpyrazol-4-yl)ethanone
SMILESCCCCCCCCCn1cc(C(=O)C(F)(F)F)cn1
InChIInChI=1S/C14H21F3N2O/c1-2-3-4-5-6-7-8-9-19-11-12(10-18-19)13(20)14(15,16)17/h10-11H,2-9H2,1H3
InChIKeyDZEYCPMIKZRDIO-UHFFFAOYSA-N
XLogP4.38
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 54.38
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 2,2,2-trifluoro-1-(1-nonylpyrazol-4-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(1-nonylpyrazol-4-yl)ethanone (CID 63754418) is 2,2,2-trifluoro-1-(1-nonylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(1-nonylpyrazol-4-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(1-nonylpyrazol-4-yl)ethanone is CCCCCCCCCn1cc(C(=O)C(F)(F)F)cn1.
What is the InChIKey of 2,2,2-trifluoro-1-(1-nonylpyrazol-4-yl)ethanone?
The InChIKey is DZEYCPMIKZRDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O/c1-2-3-4-5-6-7-8-9-19-11-12(10-18-19)13(20)14(15,16)17/h10-11H,2-9H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(1-nonylpyrazol-4-yl)ethanone?
2,2,2-trifluoro-1-(1-nonylpyrazol-4-yl)ethanone has a molecular weight of 290.33 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(1-nonylpyrazol-4-yl)ethanone is sourced from PubChem (CID 63754418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).