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

C11H16F3N3O — CID 62580715

IUPAC2,2,2-trifluoro-1-(1-heptyltriazol-4-yl)ethanone
SMILESCCCCCCCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C11H16F3N3O/c1-2-3-4-5-6-7-17-8-9(15-16-17)10(18)11(12,13)14/h8H,2-7H2,1H3
InChIKeyXUAHEWVYZROTCF-UHFFFAOYSA-N
MW263.26 g/mol
LogP2.99
Rot. Bonds7

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

2,2,2-trifluoro-1-(1-heptyltriazol-4-yl)ethanone (PubChem CID 62580715) has the molecular formula C11H16F3N3O and a molecular weight of 263.26 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(1-heptyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(1-heptyltriazol-4-yl)ethanone
PubChem CID62580715
Molecular FormulaC11H16F3N3O
Molecular Weight263.26 g/mol
Exact Mass263.12
IUPAC Name2,2,2-trifluoro-1-(1-heptyltriazol-4-yl)ethanone
SMILESCCCCCCCn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C11H16F3N3O/c1-2-3-4-5-6-7-17-8-9(15-16-17)10(18)11(12,13)14/h8H,2-7H2,1H3
InChIKeyXUAHEWVYZROTCF-UHFFFAOYSA-N
XLogP2.99
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(1-heptyltriazol-4-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(1-heptyltriazol-4-yl)ethanone (CID 62580715) is 2,2,2-trifluoro-1-(1-heptyltriazol-4-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(1-heptyltriazol-4-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(1-heptyltriazol-4-yl)ethanone is CCCCCCCn1cc(C(=O)C(F)(F)F)nn1.
What is the InChIKey of 2,2,2-trifluoro-1-(1-heptyltriazol-4-yl)ethanone?
The InChIKey is XUAHEWVYZROTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O/c1-2-3-4-5-6-7-17-8-9(15-16-17)10(18)11(12,13)14/h8H,2-7H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(1-heptyltriazol-4-yl)ethanone?
2,2,2-trifluoro-1-(1-heptyltriazol-4-yl)ethanone has a molecular weight of 263.26 g/mol, XLogP of 2.99, 7 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-heptyltriazol-4-yl)ethanone is sourced from PubChem (CID 62580715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).