(3E)-3-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-2-methylhexa-3,5-dienenitrile

C12H17FN2O — CID 138576457

IUPAC(3E)-3-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-2-methylhexa-3,5-dienenitrile
SMILESC=C/C=C(/O[C@H]1CCNC[C@H]1F)C(C)C#N
InChIInChI=1S/C12H17FN2O/c1-3-4-11(9(2)7-14)16-12-5-6-15-8-10(12)13/h3-4,9-10,12,15H,1,5-6,8H2,2H3/b11-4+/t9?,10-,12+/m1/s1
InChIKeyWBSXEPNXTKLQEO-PMMUWCOASA-N
MW224.28 g/mol
LogP1.93
Rot. Bonds4

About (3E)-3-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-2-methylhexa-3,5-dienenitrile

(3E)-3-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-2-methylhexa-3,5-dienenitrile (PubChem CID 138576457) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is (3E)-3-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-2-methylhexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3E)-3-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-2-methylhexa-3,5-dienenitrile
PubChem CID138576457
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name(3E)-3-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-2-methylhexa-3,5-dienenitrile
SMILESC=C/C=C(/O[C@H]1CCNC[C@H]1F)C(C)C#N
InChIInChI=1S/C12H17FN2O/c1-3-4-11(9(2)7-14)16-12-5-6-15-8-10(12)13/h3-4,9-10,12,15H,1,5-6,8H2,2H3/b11-4+/t9?,10-,12+/m1/s1
InChIKeyWBSXEPNXTKLQEO-PMMUWCOASA-N
XLogP1.93
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-2-methylhexa-3,5-dienenitrile?
The IUPAC name of (3E)-3-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-2-methylhexa-3,5-dienenitrile (CID 138576457) is (3E)-3-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-2-methylhexa-3,5-dienenitrile.
What is the SMILES notation for (3E)-3-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-2-methylhexa-3,5-dienenitrile?
The canonical SMILES for (3E)-3-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-2-methylhexa-3,5-dienenitrile is C=C/C=C(/O[C@H]1CCNC[C@H]1F)C(C)C#N.
What is the InChIKey of (3E)-3-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-2-methylhexa-3,5-dienenitrile?
The InChIKey is WBSXEPNXTKLQEO-PMMUWCOASA-N. The full InChI is InChI=1S/C12H17FN2O/c1-3-4-11(9(2)7-14)16-12-5-6-15-8-10(12)13/h3-4,9-10,12,15H,1,5-6,8H2,2H3/b11-4+/t9?,10-,12+/m1/s1.
What are the key properties of (3E)-3-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-2-methylhexa-3,5-dienenitrile?
(3E)-3-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-2-methylhexa-3,5-dienenitrile has a molecular weight of 224.28 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-2-methylhexa-3,5-dienenitrile is sourced from PubChem (CID 138576457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).