4-[3-[1-(5-fluoropentyl)triazol-4-yl]propyl]cyclohexane-1,3-dione

C16H24FN3O2 — CID 166768705

IUPAC4-[3-[1-(5-fluoropentyl)triazol-4-yl]propyl]cyclohexane-1,3-dione
SMILESO=C1CCC(CCCc2cn(CCCCCF)nn2)C(=O)C1
InChIInChI=1S/C16H24FN3O2/c17-9-2-1-3-10-20-12-14(18-19-20)6-4-5-13-7-8-15(21)11-16(13)22/h12-13H,1-11H2
InChIKeyZVKUZAJQAORXHN-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.68
Rot. Bonds9

About 4-[3-[1-(5-fluoropentyl)triazol-4-yl]propyl]cyclohexane-1,3-dione

4-[3-[1-(5-fluoropentyl)triazol-4-yl]propyl]cyclohexane-1,3-dione (PubChem CID 166768705) has the molecular formula C16H24FN3O2 and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-[3-[1-(5-fluoropentyl)triazol-4-yl]propyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-[3-[1-(5-fluoropentyl)triazol-4-yl]propyl]cyclohexane-1,3-dione
PubChem CID166768705
Molecular FormulaC16H24FN3O2
Molecular Weight309.39 g/mol
Exact Mass309.19
IUPAC Name4-[3-[1-(5-fluoropentyl)triazol-4-yl]propyl]cyclohexane-1,3-dione
SMILESO=C1CCC(CCCc2cn(CCCCCF)nn2)C(=O)C1
InChIInChI=1S/C16H24FN3O2/c17-9-2-1-3-10-20-12-14(18-19-20)6-4-5-13-7-8-15(21)11-16(13)22/h12-13H,1-11H2
InChIKeyZVKUZAJQAORXHN-UHFFFAOYSA-N
XLogP2.68
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-[1-(2-Fluoroethyl)triazol-4-yl]-2-methylhexan-3-one
CID 130377301
1-[1-(2-Fluoroethyl)triazol-4-yl]-5-methyloctan-4-one
CID 130383484
1-[1-(2-Fluoroethyl)triazol-4-yl]-5-propyloctan-4-one
CID 130383603
1-[4-(2-Fluoroethyl)triazol-1-yl]-5-propyloctan-4-one
CID 130383610
6-[3-(2-Fluoroethyl)triazol-4-yl]-2-methylhexan-3-one
CID 135207797
1-[3-(2-Fluoroethyl)triazol-4-yl]-5-methylheptan-4-one
CID 135210488
1-[1-(2-Fluoroethyl)triazol-4-yl]-5-methylheptan-4-one
CID 135210525
2-(1-Methyltriazol-4-yl)-1-[2-(trifluoromethyl)cyclohexyl]ethanone
CID 107062733
2-(1-Methyltriazol-4-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 107062875
1-(4,4-Difluorocyclohexyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107063141
2-(1-Methyltriazol-4-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone
CID 113911905
1-(1-Adamantyl)-3-(4-butyltriazol-1-yl)propan-2-one
CID 129902774

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(5-fluoropentyl)triazol-4-yl]propyl]cyclohexane-1,3-dione?
The IUPAC name of 4-[3-[1-(5-fluoropentyl)triazol-4-yl]propyl]cyclohexane-1,3-dione (CID 166768705) is 4-[3-[1-(5-fluoropentyl)triazol-4-yl]propyl]cyclohexane-1,3-dione.
What is the SMILES notation for 4-[3-[1-(5-fluoropentyl)triazol-4-yl]propyl]cyclohexane-1,3-dione?
The canonical SMILES for 4-[3-[1-(5-fluoropentyl)triazol-4-yl]propyl]cyclohexane-1,3-dione is O=C1CCC(CCCc2cn(CCCCCF)nn2)C(=O)C1.
What is the InChIKey of 4-[3-[1-(5-fluoropentyl)triazol-4-yl]propyl]cyclohexane-1,3-dione?
The InChIKey is ZVKUZAJQAORXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O2/c17-9-2-1-3-10-20-12-14(18-19-20)6-4-5-13-7-8-15(21)11-16(13)22/h12-13H,1-11H2.
What are the key properties of 4-[3-[1-(5-fluoropentyl)triazol-4-yl]propyl]cyclohexane-1,3-dione?
4-[3-[1-(5-fluoropentyl)triazol-4-yl]propyl]cyclohexane-1,3-dione has a molecular weight of 309.39 g/mol, XLogP of 2.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(5-fluoropentyl)triazol-4-yl]propyl]cyclohexane-1,3-dione is sourced from PubChem (CID 166768705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).