6-[1-(2-fluoroethyl)triazol-4-yl]-2-methylhexan-3-one

C11H18FN3O — CID 130377301

IUPAC6-[1-(2-fluoroethyl)triazol-4-yl]-2-methylhexan-3-one
SMILESCC(C)C(=O)CCCc1cn(CCF)nn1
InChIInChI=1S/C11H18FN3O/c1-9(2)11(16)5-3-4-10-8-15(7-6-12)14-13-10/h8-9H,3-7H2,1-2H3
InChIKeyBJXJOEWVDZQLOY-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.80
Rot. Bonds7

About 6-[1-(2-fluoroethyl)triazol-4-yl]-2-methylhexan-3-one

6-[1-(2-fluoroethyl)triazol-4-yl]-2-methylhexan-3-one (PubChem CID 130377301) has the molecular formula C11H18FN3O and a molecular weight of 227.28 g/mol. Its IUPAC name is 6-[1-(2-fluoroethyl)triazol-4-yl]-2-methylhexan-3-one.

Molecular Properties

Compound Name6-[1-(2-fluoroethyl)triazol-4-yl]-2-methylhexan-3-one
PubChem CID130377301
Molecular FormulaC11H18FN3O
Molecular Weight227.28 g/mol
Exact Mass227.14
IUPAC Name6-[1-(2-fluoroethyl)triazol-4-yl]-2-methylhexan-3-one
SMILESCC(C)C(=O)CCCc1cn(CCF)nn1
InChIInChI=1S/C11H18FN3O/c1-9(2)11(16)5-3-4-10-8-15(7-6-12)14-13-10/h8-9H,3-7H2,1-2H3
InChIKeyBJXJOEWVDZQLOY-UHFFFAOYSA-N
XLogP1.80
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-fluoroethyl)triazol-4-yl]-2-methylhexan-3-one?
The IUPAC name of 6-[1-(2-fluoroethyl)triazol-4-yl]-2-methylhexan-3-one (CID 130377301) is 6-[1-(2-fluoroethyl)triazol-4-yl]-2-methylhexan-3-one.
What is the SMILES notation for 6-[1-(2-fluoroethyl)triazol-4-yl]-2-methylhexan-3-one?
The canonical SMILES for 6-[1-(2-fluoroethyl)triazol-4-yl]-2-methylhexan-3-one is CC(C)C(=O)CCCc1cn(CCF)nn1.
What is the InChIKey of 6-[1-(2-fluoroethyl)triazol-4-yl]-2-methylhexan-3-one?
The InChIKey is BJXJOEWVDZQLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FN3O/c1-9(2)11(16)5-3-4-10-8-15(7-6-12)14-13-10/h8-9H,3-7H2,1-2H3.
What are the key properties of 6-[1-(2-fluoroethyl)triazol-4-yl]-2-methylhexan-3-one?
6-[1-(2-fluoroethyl)triazol-4-yl]-2-methylhexan-3-one has a molecular weight of 227.28 g/mol, XLogP of 1.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-fluoroethyl)triazol-4-yl]-2-methylhexan-3-one is sourced from PubChem (CID 130377301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).