(3E)-3-(3,3-difluoropiperidin-4-yl)oxy-2-methylhexa-3,5-dienenitrile

C12H16F2N2O — CID 138576556

IUPAC(3E)-3-(3,3-difluoropiperidin-4-yl)oxy-2-methylhexa-3,5-dienenitrile
SMILESC=C/C=C(/OC1CCNCC1(F)F)C(C)C#N
InChIInChI=1S/C12H16F2N2O/c1-3-4-10(9(2)7-15)17-11-5-6-16-8-12(11,13)14/h3-4,9,11,16H,1,5-6,8H2,2H3/b10-4+
InChIKeyXWYOWGNNSFCAKB-ONNFQVAWSA-N
MW242.27 g/mol
LogP2.23
Rot. Bonds4

About (3E)-3-(3,3-difluoropiperidin-4-yl)oxy-2-methylhexa-3,5-dienenitrile

(3E)-3-(3,3-difluoropiperidin-4-yl)oxy-2-methylhexa-3,5-dienenitrile (PubChem CID 138576556) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is (3E)-3-(3,3-difluoropiperidin-4-yl)oxy-2-methylhexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3E)-3-(3,3-difluoropiperidin-4-yl)oxy-2-methylhexa-3,5-dienenitrile
PubChem CID138576556
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(3E)-3-(3,3-difluoropiperidin-4-yl)oxy-2-methylhexa-3,5-dienenitrile
SMILESC=C/C=C(/OC1CCNCC1(F)F)C(C)C#N
InChIInChI=1S/C12H16F2N2O/c1-3-4-10(9(2)7-15)17-11-5-6-16-8-12(11,13)14/h3-4,9,11,16H,1,5-6,8H2,2H3/b10-4+
InChIKeyXWYOWGNNSFCAKB-ONNFQVAWSA-N
XLogP2.23
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.23
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-(3,3-difluoropiperidin-4-yl)oxy-2-methylhexa-3,5-dienenitrile?
The IUPAC name of (3E)-3-(3,3-difluoropiperidin-4-yl)oxy-2-methylhexa-3,5-dienenitrile (CID 138576556) is (3E)-3-(3,3-difluoropiperidin-4-yl)oxy-2-methylhexa-3,5-dienenitrile.
What is the SMILES notation for (3E)-3-(3,3-difluoropiperidin-4-yl)oxy-2-methylhexa-3,5-dienenitrile?
The canonical SMILES for (3E)-3-(3,3-difluoropiperidin-4-yl)oxy-2-methylhexa-3,5-dienenitrile is C=C/C=C(/OC1CCNCC1(F)F)C(C)C#N.
What is the InChIKey of (3E)-3-(3,3-difluoropiperidin-4-yl)oxy-2-methylhexa-3,5-dienenitrile?
The InChIKey is XWYOWGNNSFCAKB-ONNFQVAWSA-N. The full InChI is InChI=1S/C12H16F2N2O/c1-3-4-10(9(2)7-15)17-11-5-6-16-8-12(11,13)14/h3-4,9,11,16H,1,5-6,8H2,2H3/b10-4+.
What are the key properties of (3E)-3-(3,3-difluoropiperidin-4-yl)oxy-2-methylhexa-3,5-dienenitrile?
(3E)-3-(3,3-difluoropiperidin-4-yl)oxy-2-methylhexa-3,5-dienenitrile has a molecular weight of 242.27 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(3,3-difluoropiperidin-4-yl)oxy-2-methylhexa-3,5-dienenitrile is sourced from PubChem (CID 138576556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).