2-(3-fluoro-2,3-dihydropyridin-6-yl)-2-piperidin-4-ylideneacetonitrile

C12H14FN3 — CID 166108395

IUPAC2-(3-fluoro-2,3-dihydropyridin-6-yl)-2-piperidin-4-ylideneacetonitrile
SMILESN#CC(C1=NCC(F)C=C1)=C1CCNCC1
InChIInChI=1S/C12H14FN3/c13-10-1-2-12(16-8-10)11(7-14)9-3-5-15-6-4-9/h1-2,10,15H,3-6,8H2
InChIKeyDUSKKOIKEGECNI-UHFFFAOYSA-N
MW219.26 g/mol
LogP1.54
Rot. Bonds1

About 2-(3-fluoro-2,3-dihydropyridin-6-yl)-2-piperidin-4-ylideneacetonitrile

2-(3-fluoro-2,3-dihydropyridin-6-yl)-2-piperidin-4-ylideneacetonitrile (PubChem CID 166108395) has the molecular formula C12H14FN3 and a molecular weight of 219.26 g/mol. Its IUPAC name is 2-(3-fluoro-2,3-dihydropyridin-6-yl)-2-piperidin-4-ylideneacetonitrile.

Molecular Properties

Compound Name2-(3-fluoro-2,3-dihydropyridin-6-yl)-2-piperidin-4-ylideneacetonitrile
PubChem CID166108395
Molecular FormulaC12H14FN3
Molecular Weight219.26 g/mol
Exact Mass219.12
IUPAC Name2-(3-fluoro-2,3-dihydropyridin-6-yl)-2-piperidin-4-ylideneacetonitrile
SMILESN#CC(C1=NCC(F)C=C1)=C1CCNCC1
InChIInChI=1S/C12H14FN3/c13-10-1-2-12(16-8-10)11(7-14)9-3-5-15-6-4-9/h1-2,10,15H,3-6,8H2
InChIKeyDUSKKOIKEGECNI-UHFFFAOYSA-N
XLogP1.54
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-(2-fluorobutylidene)-N-methylpiperidin-3-imine
CID 123919585
6-(4-Fluoropiperidin-4-yl)-2,3-dihydropyridine-3-carbonitrile
CID 147805246
(E)-2-ethyl-5-(4-fluoropiperidin-4-yl)-4-methyliminopent-2-enenitrile
CID 163385829
3-Ethenylimino-2-piperidin-4-ylidenepent-4-enenitrile
CID 143110463

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2,3-dihydropyridin-6-yl)-2-piperidin-4-ylideneacetonitrile?
The IUPAC name of 2-(3-fluoro-2,3-dihydropyridin-6-yl)-2-piperidin-4-ylideneacetonitrile (CID 166108395) is 2-(3-fluoro-2,3-dihydropyridin-6-yl)-2-piperidin-4-ylideneacetonitrile.
What is the SMILES notation for 2-(3-fluoro-2,3-dihydropyridin-6-yl)-2-piperidin-4-ylideneacetonitrile?
The canonical SMILES for 2-(3-fluoro-2,3-dihydropyridin-6-yl)-2-piperidin-4-ylideneacetonitrile is N#CC(C1=NCC(F)C=C1)=C1CCNCC1.
What is the InChIKey of 2-(3-fluoro-2,3-dihydropyridin-6-yl)-2-piperidin-4-ylideneacetonitrile?
The InChIKey is DUSKKOIKEGECNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3/c13-10-1-2-12(16-8-10)11(7-14)9-3-5-15-6-4-9/h1-2,10,15H,3-6,8H2.
What are the key properties of 2-(3-fluoro-2,3-dihydropyridin-6-yl)-2-piperidin-4-ylideneacetonitrile?
2-(3-fluoro-2,3-dihydropyridin-6-yl)-2-piperidin-4-ylideneacetonitrile has a molecular weight of 219.26 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2,3-dihydropyridin-6-yl)-2-piperidin-4-ylideneacetonitrile is sourced from PubChem (CID 166108395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).