1-[3-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one

C12H20FN3O — CID 135210488

IUPAC1-[3-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one
SMILESCCC(C)C(=O)CCCc1cnnn1CCF
InChIInChI=1S/C12H20FN3O/c1-3-10(2)12(17)6-4-5-11-9-14-15-16(11)8-7-13/h9-10H,3-8H2,1-2H3
InChIKeyOISFITMLINBASO-UHFFFAOYSA-N
MW241.31 g/mol
LogP2.19
Rot. Bonds8

About 1-[3-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one

1-[3-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one (PubChem CID 135210488) has the molecular formula C12H20FN3O and a molecular weight of 241.31 g/mol. Its IUPAC name is 1-[3-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one.

Molecular Properties

Compound Name1-[3-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one
PubChem CID135210488
Molecular FormulaC12H20FN3O
Molecular Weight241.31 g/mol
Exact Mass241.16
IUPAC Name1-[3-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one
SMILESCCC(C)C(=O)CCCc1cnnn1CCF
InChIInChI=1S/C12H20FN3O/c1-3-10(2)12(17)6-4-5-11-9-14-15-16(11)8-7-13/h9-10H,3-8H2,1-2H3
InChIKeyOISFITMLINBASO-UHFFFAOYSA-N
XLogP2.19
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(2-Fluoroethyl)triazol-4-yl]butan-2-one
CID 59247906
6-[1-(2-Fluoroethyl)triazol-4-yl]-2-methylhexan-3-one
CID 130377301
5-[1-(2-Fluoroethyl)triazol-4-yl]pentan-2-one
CID 130383481
1-[1-(2-Fluoroethyl)triazol-4-yl]-5-methyloctan-4-one
CID 130383484
6-[4-(2-Fluoroethyl)triazol-1-yl]-2-methylhexan-3-one
CID 130383514
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
2-[2-[1-(2-Fluoroethyl)triazol-4-yl]ethyl]pentanal
CID 135207799
6-[5-(2-Fluoroethyl)triazol-1-yl]-2-methylhexan-3-one
CID 135207800
1-[1-(2-Fluoroethyl)triazol-4-yl]-5-methylheptan-4-one
CID 135210525
5-[3-(2-Fluoroethyl)triazol-4-yl]pentan-2-one
CID 155274991

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one?
The IUPAC name of 1-[3-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one (CID 135210488) is 1-[3-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one.
What is the SMILES notation for 1-[3-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one?
The canonical SMILES for 1-[3-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one is CCC(C)C(=O)CCCc1cnnn1CCF.
What is the InChIKey of 1-[3-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one?
The InChIKey is OISFITMLINBASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN3O/c1-3-10(2)12(17)6-4-5-11-9-14-15-16(11)8-7-13/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-[3-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one?
1-[3-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one has a molecular weight of 241.31 g/mol, XLogP of 2.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoroethyl)triazol-4-yl]-5-methylheptan-4-one is sourced from PubChem (CID 135210488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).