2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile;prop-1-ene

C16H17F3N2O — CID 22615392

IUPAC2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile;prop-1-ene
SMILESC=CC.N#Cc1cc(C(F)(F)F)ccc1N1CCC(=O)CC1
InChIInChI=1S/C13H11F3N2O.C3H6/c14-13(15,16)10-1-2-12(9(7-10)8-17)18-5-3-11(19)4-6-18;1-3-2/h1-2,7H,3-6H2;3H,1H2,2H3
InChIKeyIKACPLJMAUHXJK-UHFFFAOYSA-N
MW310.32 g/mol
LogP3.94
Rot. Bonds1

About 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile;prop-1-ene

2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile;prop-1-ene (PubChem CID 22615392) has the molecular formula C16H17F3N2O and a molecular weight of 310.32 g/mol. Its IUPAC name is 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile;prop-1-ene.

Molecular Properties

Compound Name2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile;prop-1-ene
PubChem CID22615392
Molecular FormulaC16H17F3N2O
Molecular Weight310.32 g/mol
Exact Mass310.13
IUPAC Name2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile;prop-1-ene
SMILESC=CC.N#Cc1cc(C(F)(F)F)ccc1N1CCC(=O)CC1
InChIInChI=1S/C13H11F3N2O.C3H6/c14-13(15,16)10-1-2-12(9(7-10)8-17)18-5-3-11(19)4-6-18;1-3-2/h1-2,7H,3-6H2;3H,1H2,2H3
InChIKeyIKACPLJMAUHXJK-UHFFFAOYSA-N
XLogP3.94
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile;prop-1-ene?
The IUPAC name of 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile;prop-1-ene (CID 22615392) is 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile;prop-1-ene.
What is the SMILES notation for 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile;prop-1-ene?
The canonical SMILES for 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile;prop-1-ene is C=CC.N#Cc1cc(C(F)(F)F)ccc1N1CCC(=O)CC1.
What is the InChIKey of 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile;prop-1-ene?
The InChIKey is IKACPLJMAUHXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O.C3H6/c14-13(15,16)10-1-2-12(9(7-10)8-17)18-5-3-11(19)4-6-18;1-3-2/h1-2,7H,3-6H2;3H,1H2,2H3.
What are the key properties of 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile;prop-1-ene?
2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile;prop-1-ene has a molecular weight of 310.32 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxopiperidin-1-yl)-5-(trifluoromethyl)benzonitrile;prop-1-ene is sourced from PubChem (CID 22615392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).