1-[1-(2-fluoroethyl)triazol-4-yl]-5-propyloctan-4-one

C15H26FN3O — CID 130383603

IUPAC1-[1-(2-fluoroethyl)triazol-4-yl]-5-propyloctan-4-one
SMILESCCCC(CCC)C(=O)CCCc1cn(CCF)nn1
InChIInChI=1S/C15H26FN3O/c1-3-6-13(7-4-2)15(20)9-5-8-14-12-19(11-10-16)18-17-14/h12-13H,3-11H2,1-2H3
InChIKeyDAJMMIGGRSKQFV-UHFFFAOYSA-N
MW283.39 g/mol
LogP3.36
Rot. Bonds11

About 1-[1-(2-fluoroethyl)triazol-4-yl]-5-propyloctan-4-one

1-[1-(2-fluoroethyl)triazol-4-yl]-5-propyloctan-4-one (PubChem CID 130383603) has the molecular formula C15H26FN3O and a molecular weight of 283.39 g/mol. Its IUPAC name is 1-[1-(2-fluoroethyl)triazol-4-yl]-5-propyloctan-4-one.

Molecular Properties

Compound Name1-[1-(2-fluoroethyl)triazol-4-yl]-5-propyloctan-4-one
PubChem CID130383603
Molecular FormulaC15H26FN3O
Molecular Weight283.39 g/mol
Exact Mass283.21
IUPAC Name1-[1-(2-fluoroethyl)triazol-4-yl]-5-propyloctan-4-one
SMILESCCCC(CCC)C(=O)CCCc1cn(CCF)nn1
InChIInChI=1S/C15H26FN3O/c1-3-6-13(7-4-2)15(20)9-5-8-14-12-19(11-10-16)18-17-14/h12-13H,3-11H2,1-2H3
InChIKeyDAJMMIGGRSKQFV-UHFFFAOYSA-N
XLogP3.36
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluoroethyl)triazol-4-yl]-5-propyloctan-4-one?
The IUPAC name of 1-[1-(2-fluoroethyl)triazol-4-yl]-5-propyloctan-4-one (CID 130383603) is 1-[1-(2-fluoroethyl)triazol-4-yl]-5-propyloctan-4-one.
What is the SMILES notation for 1-[1-(2-fluoroethyl)triazol-4-yl]-5-propyloctan-4-one?
The canonical SMILES for 1-[1-(2-fluoroethyl)triazol-4-yl]-5-propyloctan-4-one is CCCC(CCC)C(=O)CCCc1cn(CCF)nn1.
What is the InChIKey of 1-[1-(2-fluoroethyl)triazol-4-yl]-5-propyloctan-4-one?
The InChIKey is DAJMMIGGRSKQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26FN3O/c1-3-6-13(7-4-2)15(20)9-5-8-14-12-19(11-10-16)18-17-14/h12-13H,3-11H2,1-2H3.
What are the key properties of 1-[1-(2-fluoroethyl)triazol-4-yl]-5-propyloctan-4-one?
1-[1-(2-fluoroethyl)triazol-4-yl]-5-propyloctan-4-one has a molecular weight of 283.39 g/mol, XLogP of 3.36, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluoroethyl)triazol-4-yl]-5-propyloctan-4-one is sourced from PubChem (CID 130383603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).