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

C13H22FN3O — CID 130383484

IUPAC1-[1-(2-fluoroethyl)triazol-4-yl]-5-methyloctan-4-one
SMILESCCCC(C)C(=O)CCCc1cn(CCF)nn1
InChIInChI=1S/C13H22FN3O/c1-3-5-11(2)13(18)7-4-6-12-10-17(9-8-14)16-15-12/h10-11H,3-9H2,1-2H3
InChIKeyFORCFWRPVQUJIC-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.58
Rot. Bonds9

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

1-[1-(2-fluoroethyl)triazol-4-yl]-5-methyloctan-4-one (PubChem CID 130383484) has the molecular formula C13H22FN3O and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-[1-(2-fluoroethyl)triazol-4-yl]-5-methyloctan-4-one.

Molecular Properties

Compound Name1-[1-(2-fluoroethyl)triazol-4-yl]-5-methyloctan-4-one
PubChem CID130383484
Molecular FormulaC13H22FN3O
Molecular Weight255.34 g/mol
Exact Mass255.17
IUPAC Name1-[1-(2-fluoroethyl)triazol-4-yl]-5-methyloctan-4-one
SMILESCCCC(C)C(=O)CCCc1cn(CCF)nn1
InChIInChI=1S/C13H22FN3O/c1-3-5-11(2)13(18)7-4-6-12-10-17(9-8-14)16-15-12/h10-11H,3-9H2,1-2H3
InChIKeyFORCFWRPVQUJIC-UHFFFAOYSA-N
XLogP2.58
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.58
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-methyloctan-4-one?
The IUPAC name of 1-[1-(2-fluoroethyl)triazol-4-yl]-5-methyloctan-4-one (CID 130383484) is 1-[1-(2-fluoroethyl)triazol-4-yl]-5-methyloctan-4-one.
What is the SMILES notation for 1-[1-(2-fluoroethyl)triazol-4-yl]-5-methyloctan-4-one?
The canonical SMILES for 1-[1-(2-fluoroethyl)triazol-4-yl]-5-methyloctan-4-one is CCCC(C)C(=O)CCCc1cn(CCF)nn1.
What is the InChIKey of 1-[1-(2-fluoroethyl)triazol-4-yl]-5-methyloctan-4-one?
The InChIKey is FORCFWRPVQUJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN3O/c1-3-5-11(2)13(18)7-4-6-12-10-17(9-8-14)16-15-12/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-[1-(2-fluoroethyl)triazol-4-yl]-5-methyloctan-4-one?
1-[1-(2-fluoroethyl)triazol-4-yl]-5-methyloctan-4-one has a molecular weight of 255.34 g/mol, XLogP of 2.58, 9 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-methyloctan-4-one is sourced from PubChem (CID 130383484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).