2-[1-[(3E)-4-(difluoromethoxy)-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile

C16H22F2N2O — CID 145395211

IUPAC2-[1-[(3E)-4-(difluoromethoxy)-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile
SMILESC=C/C(=C\C(=C)CN1CCC(C)(CC#N)CC1)OC(F)F
InChIInChI=1S/C16H22F2N2O/c1-4-14(21-15(17)18)11-13(2)12-20-9-6-16(3,5-8-19)7-10-20/h4,11,15H,1-2,5-7,9-10,12H2,3H3/b14-11+
InChIKeyQQCJCCPUWPSTJE-SDNWHVSQSA-N
MW296.36 g/mol
LogP3.87
Rot. Bonds7

About 2-[1-[(3E)-4-(difluoromethoxy)-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile

2-[1-[(3E)-4-(difluoromethoxy)-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile (PubChem CID 145395211) has the molecular formula C16H22F2N2O and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-[1-[(3E)-4-(difluoromethoxy)-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(3E)-4-(difluoromethoxy)-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile
PubChem CID145395211
Molecular FormulaC16H22F2N2O
Molecular Weight296.36 g/mol
Exact Mass296.17
IUPAC Name2-[1-[(3E)-4-(difluoromethoxy)-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile
SMILESC=C/C(=C\C(=C)CN1CCC(C)(CC#N)CC1)OC(F)F
InChIInChI=1S/C16H22F2N2O/c1-4-14(21-15(17)18)11-13(2)12-20-9-6-16(3,5-8-19)7-10-20/h4,11,15H,1-2,5-7,9-10,12H2,3H3/b14-11+
InChIKeyQQCJCCPUWPSTJE-SDNWHVSQSA-N
XLogP3.87
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
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 2-[1-[(3E)-4-(difluoromethoxy)-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-[(3E)-4-(difluoromethoxy)-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile (CID 145395211) is 2-[1-[(3E)-4-(difluoromethoxy)-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-[(3E)-4-(difluoromethoxy)-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-[(3E)-4-(difluoromethoxy)-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile is C=C/C(=C\C(=C)CN1CCC(C)(CC#N)CC1)OC(F)F.
What is the InChIKey of 2-[1-[(3E)-4-(difluoromethoxy)-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile?
The InChIKey is QQCJCCPUWPSTJE-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H22F2N2O/c1-4-14(21-15(17)18)11-13(2)12-20-9-6-16(3,5-8-19)7-10-20/h4,11,15H,1-2,5-7,9-10,12H2,3H3/b14-11+.
What are the key properties of 2-[1-[(3E)-4-(difluoromethoxy)-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile?
2-[1-[(3E)-4-(difluoromethoxy)-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile has a molecular weight of 296.36 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3E)-4-(difluoromethoxy)-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile is sourced from PubChem (CID 145395211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).