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

C13H20F3N3O — CID 62580885

IUPAC2,2,2-trifluoro-1-(1-nonyltriazol-4-yl)ethanone
SMILESCCCCCCCCCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C13H20F3N3O/c1-2-3-4-5-6-7-8-9-19-10-11(17-18-19)12(20)13(14,15)16/h10H,2-9H2,1H3
InChIKeySHOMBNAJBJIGHT-UHFFFAOYSA-N
MW291.32 g/mol
LogP3.77
Rot. Bonds9

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

2,2,2-trifluoro-1-(1-nonyltriazol-4-yl)ethanone (PubChem CID 62580885) has the molecular formula C13H20F3N3O and a molecular weight of 291.32 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(1-nonyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(1-nonyltriazol-4-yl)ethanone
PubChem CID62580885
Molecular FormulaC13H20F3N3O
Molecular Weight291.32 g/mol
Exact Mass291.16
IUPAC Name2,2,2-trifluoro-1-(1-nonyltriazol-4-yl)ethanone
SMILESCCCCCCCCCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C13H20F3N3O/c1-2-3-4-5-6-7-8-9-19-10-11(17-18-19)12(20)13(14,15)16/h10H,2-9H2,1H3
InChIKeySHOMBNAJBJIGHT-UHFFFAOYSA-N
XLogP3.77
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3-ethylsulfonylpropyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 65097564
2,2,2-trifluoro-1-[1-(2-fluoroethyl)triazol-4-yl]ethanone
CID 80694821
2,2,2-trifluoro-1-[1-(3,3,3-trifluoropropyl)triazol-4-yl]ethanone
CID 64566160
1-[1-[(1-butyltetrazol-5-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 62582142
1-[1-(2-ethyl-2-hydroxybutyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 114496931
1-[1-(2-ethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 82930284
2,2,2-trifluoro-1-[1-(2-propan-2-yloxyethyl)triazol-4-yl]ethanone
CID 62579797
2,2,2-trifluoro-1-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]ethanone
CID 104566929
2,2,2-trifluoro-1-(1-nonylpyrazol-4-yl)ethanone
CID 63754418
2,2,2-trifluoro-1-[1-[2-(2-methylimidazol-1-yl)ethyl]triazol-4-yl]ethanone
CID 55092005
2,2,2-trifluoro-1-[1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazol-4-yl]ethanone
CID 62582335
2,2,2-trifluoro-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone
CID 55092155

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(1-nonyltriazol-4-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(1-nonyltriazol-4-yl)ethanone (CID 62580885) is 2,2,2-trifluoro-1-(1-nonyltriazol-4-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(1-nonyltriazol-4-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(1-nonyltriazol-4-yl)ethanone is CCCCCCCCCn1cc(C(=O)C(F)(F)F)nn1.
What is the InChIKey of 2,2,2-trifluoro-1-(1-nonyltriazol-4-yl)ethanone?
The InChIKey is SHOMBNAJBJIGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O/c1-2-3-4-5-6-7-8-9-19-10-11(17-18-19)12(20)13(14,15)16/h10H,2-9H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(1-nonyltriazol-4-yl)ethanone?
2,2,2-trifluoro-1-(1-nonyltriazol-4-yl)ethanone has a molecular weight of 291.32 g/mol, XLogP of 3.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(1-nonyltriazol-4-yl)ethanone is sourced from PubChem (CID 62580885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).