3-(3-tert-butyl-4-fluoropiperidin-1-yl)-3-oxopropanenitrile

C12H19FN2O — CID 58394930

IUPAC3-(3-tert-butyl-4-fluoropiperidin-1-yl)-3-oxopropanenitrile
SMILESCC(C)(C)C1CN(C(=O)CC#N)CCC1F
InChIInChI=1S/C12H19FN2O/c1-12(2,3)9-8-15(7-5-10(9)13)11(16)4-6-14/h9-10H,4-5,7-8H2,1-3H3
InChIKeyOQBDFAPHELFBFX-UHFFFAOYSA-N
MW226.29 g/mol
LogP2.13
Rot. Bonds1

About 3-(3-tert-butyl-4-fluoropiperidin-1-yl)-3-oxopropanenitrile

3-(3-tert-butyl-4-fluoropiperidin-1-yl)-3-oxopropanenitrile (PubChem CID 58394930) has the molecular formula C12H19FN2O and a molecular weight of 226.29 g/mol. Its IUPAC name is 3-(3-tert-butyl-4-fluoropiperidin-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-tert-butyl-4-fluoropiperidin-1-yl)-3-oxopropanenitrile
PubChem CID58394930
Molecular FormulaC12H19FN2O
Molecular Weight226.29 g/mol
Exact Mass226.15
IUPAC Name3-(3-tert-butyl-4-fluoropiperidin-1-yl)-3-oxopropanenitrile
SMILESCC(C)(C)C1CN(C(=O)CC#N)CCC1F
InChIInChI=1S/C12H19FN2O/c1-12(2,3)9-8-15(7-5-10(9)13)11(16)4-6-14/h9-10H,4-5,7-8H2,1-3H3
InChIKeyOQBDFAPHELFBFX-UHFFFAOYSA-N
XLogP2.13
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-4-fluoropiperidin-1-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(3-tert-butyl-4-fluoropiperidin-1-yl)-3-oxopropanenitrile (CID 58394930) is 3-(3-tert-butyl-4-fluoropiperidin-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-tert-butyl-4-fluoropiperidin-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3-tert-butyl-4-fluoropiperidin-1-yl)-3-oxopropanenitrile is CC(C)(C)C1CN(C(=O)CC#N)CCC1F.
What is the InChIKey of 3-(3-tert-butyl-4-fluoropiperidin-1-yl)-3-oxopropanenitrile?
The InChIKey is OQBDFAPHELFBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O/c1-12(2,3)9-8-15(7-5-10(9)13)11(16)4-6-14/h9-10H,4-5,7-8H2,1-3H3.
What are the key properties of 3-(3-tert-butyl-4-fluoropiperidin-1-yl)-3-oxopropanenitrile?
3-(3-tert-butyl-4-fluoropiperidin-1-yl)-3-oxopropanenitrile has a molecular weight of 226.29 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-4-fluoropiperidin-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 58394930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).