3-(oxan-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile

C14H13F3N2O2 — CID 86981966

IUPAC3-(oxan-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
SMILESN#CC(C(=O)C1CCOCC1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C14H13F3N2O2/c15-14(16,17)10-1-2-12(19-8-10)11(7-18)13(20)9-3-5-21-6-4-9/h1-2,8-9,11H,3-6H2
InChIKeyXKUZEOFKGCUHNB-UHFFFAOYSA-N
MW298.26 g/mol
LogP2.70
Rot. Bonds3

About 3-(oxan-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile

3-(oxan-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile (PubChem CID 86981966) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 3-(oxan-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile.

Molecular Properties

Compound Name3-(oxan-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
PubChem CID86981966
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name3-(oxan-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
SMILESN#CC(C(=O)C1CCOCC1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C14H13F3N2O2/c15-14(16,17)10-1-2-12(19-8-10)11(7-18)13(20)9-3-5-21-6-4-9/h1-2,8-9,11H,3-6H2
InChIKeyXKUZEOFKGCUHNB-UHFFFAOYSA-N
XLogP2.70
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,5-dicyclopropyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pent-4-enenitrile
CID 75404306
3-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
CID 87044207
2-(4-chlorophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
CID 62905150
[2-(oxan-4-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]hydrazine
CID 105298819
3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
CID 47976108
4-(4-fluorophenoxy)-4-methyl-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile
CID 86981975
3-(1-benzylpyrazol-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile
CID 86981954
5-(4-methoxyphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile
CID 86982002
2-cyclopropyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethanamine
CID 112693374
2-(difluoromethyl)-5-(trifluoromethyl)pyridine
CID 130094479
morpholin-4-yl-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 165434630
2-(3-bromophenyl)-3-(oxan-4-yl)-3-oxopropanenitrile
CID 55131018

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile?
The IUPAC name of 3-(oxan-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile (CID 86981966) is 3-(oxan-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile.
What is the SMILES notation for 3-(oxan-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile?
The canonical SMILES for 3-(oxan-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile is N#CC(C(=O)C1CCOCC1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-(oxan-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile?
The InChIKey is XKUZEOFKGCUHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c15-14(16,17)10-1-2-12(19-8-10)11(7-18)13(20)9-3-5-21-6-4-9/h1-2,8-9,11H,3-6H2.
What are the key properties of 3-(oxan-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile?
3-(oxan-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile has a molecular weight of 298.26 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-yl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]propanenitrile is sourced from PubChem (CID 86981966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).