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

C13H18F2N2O — CID 138576814

IUPAC(3E)-3-(3,3-difluoropiperidin-4-yl)oxy-2,2-dimethylhexa-3,5-dienenitrile
SMILESC=C/C=C(/OC1CCNCC1(F)F)C(C)(C)C#N
InChIInChI=1S/C13H18F2N2O/c1-4-5-10(12(2,3)8-16)18-11-6-7-17-9-13(11,14)15/h4-5,11,17H,1,6-7,9H2,2-3H3/b10-5+
InChIKeyRTTOUZZKBLVTLY-BJMVGYQFSA-N
MW256.30 g/mol
LogP2.62
Rot. Bonds4

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

(3E)-3-(3,3-difluoropiperidin-4-yl)oxy-2,2-dimethylhexa-3,5-dienenitrile (PubChem CID 138576814) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is (3E)-3-(3,3-difluoropiperidin-4-yl)oxy-2,2-dimethylhexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3E)-3-(3,3-difluoropiperidin-4-yl)oxy-2,2-dimethylhexa-3,5-dienenitrile
PubChem CID138576814
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name(3E)-3-(3,3-difluoropiperidin-4-yl)oxy-2,2-dimethylhexa-3,5-dienenitrile
SMILESC=C/C=C(/OC1CCNCC1(F)F)C(C)(C)C#N
InChIInChI=1S/C13H18F2N2O/c1-4-5-10(12(2,3)8-16)18-11-6-7-17-9-13(11,14)15/h4-5,11,17H,1,6-7,9H2,2-3H3/b10-5+
InChIKeyRTTOUZZKBLVTLY-BJMVGYQFSA-N
XLogP2.62
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.62
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-2,2-dimethylhexa-3,5-dienenitrile?
The IUPAC name of (3E)-3-(3,3-difluoropiperidin-4-yl)oxy-2,2-dimethylhexa-3,5-dienenitrile (CID 138576814) is (3E)-3-(3,3-difluoropiperidin-4-yl)oxy-2,2-dimethylhexa-3,5-dienenitrile.
What is the SMILES notation for (3E)-3-(3,3-difluoropiperidin-4-yl)oxy-2,2-dimethylhexa-3,5-dienenitrile?
The canonical SMILES for (3E)-3-(3,3-difluoropiperidin-4-yl)oxy-2,2-dimethylhexa-3,5-dienenitrile is C=C/C=C(/OC1CCNCC1(F)F)C(C)(C)C#N.
What is the InChIKey of (3E)-3-(3,3-difluoropiperidin-4-yl)oxy-2,2-dimethylhexa-3,5-dienenitrile?
The InChIKey is RTTOUZZKBLVTLY-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-4-5-10(12(2,3)8-16)18-11-6-7-17-9-13(11,14)15/h4-5,11,17H,1,6-7,9H2,2-3H3/b10-5+.
What are the key properties of (3E)-3-(3,3-difluoropiperidin-4-yl)oxy-2,2-dimethylhexa-3,5-dienenitrile?
(3E)-3-(3,3-difluoropiperidin-4-yl)oxy-2,2-dimethylhexa-3,5-dienenitrile has a molecular weight of 256.30 g/mol, XLogP of 2.62, 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-2,2-dimethylhexa-3,5-dienenitrile is sourced from PubChem (CID 138576814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).