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

C18H28F2N2O — CID 145395210

IUPAC2-[1-[(3E)-4-(difluoromethoxy)-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile;ethane
SMILESC=C/C(=C\C(=C)CN1CCC(C)(CC#N)CC1)OC(F)F.CC
InChIInChI=1S/C16H22F2N2O.C2H6/c1-4-14(21-15(17)18)11-13(2)12-20-9-6-16(3,5-8-19)7-10-20;1-2/h4,11,15H,1-2,5-7,9-10,12H2,3H3;1-2H3/b14-11+;
InChIKeyBDTJHIGULXIUQT-JHGYPSGKSA-N
MW326.43 g/mol
LogP4.89
Rot. Bonds7

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

2-[1-[(3E)-4-(difluoromethoxy)-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile;ethane (PubChem CID 145395210) has the molecular formula C18H28F2N2O and a molecular weight of 326.43 g/mol. Its IUPAC name is 2-[1-[(3E)-4-(difluoromethoxy)-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile;ethane.

Molecular Properties

Compound Name2-[1-[(3E)-4-(difluoromethoxy)-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile;ethane
PubChem CID145395210
Molecular FormulaC18H28F2N2O
Molecular Weight326.43 g/mol
Exact Mass326.22
IUPAC Name2-[1-[(3E)-4-(difluoromethoxy)-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile;ethane
SMILESC=C/C(=C\C(=C)CN1CCC(C)(CC#N)CC1)OC(F)F.CC
InChIInChI=1S/C16H22F2N2O.C2H6/c1-4-14(21-15(17)18)11-13(2)12-20-9-6-16(3,5-8-19)7-10-20;1-2/h4,11,15H,1-2,5-7,9-10,12H2,3H3;1-2H3/b14-11+;
InChIKeyBDTJHIGULXIUQT-JHGYPSGKSA-N
XLogP4.89
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 54.89
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;ethane?
The IUPAC name of 2-[1-[(3E)-4-(difluoromethoxy)-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile;ethane (CID 145395210) is 2-[1-[(3E)-4-(difluoromethoxy)-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile;ethane.
What is the SMILES notation for 2-[1-[(3E)-4-(difluoromethoxy)-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile;ethane?
The canonical SMILES for 2-[1-[(3E)-4-(difluoromethoxy)-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile;ethane is C=C/C(=C\C(=C)CN1CCC(C)(CC#N)CC1)OC(F)F.CC.
What is the InChIKey of 2-[1-[(3E)-4-(difluoromethoxy)-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile;ethane?
The InChIKey is BDTJHIGULXIUQT-JHGYPSGKSA-N. The full InChI is InChI=1S/C16H22F2N2O.C2H6/c1-4-14(21-15(17)18)11-13(2)12-20-9-6-16(3,5-8-19)7-10-20;1-2/h4,11,15H,1-2,5-7,9-10,12H2,3H3;1-2H3/b14-11+;.
What are the key properties of 2-[1-[(3E)-4-(difluoromethoxy)-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile;ethane?
2-[1-[(3E)-4-(difluoromethoxy)-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile;ethane has a molecular weight of 326.43 g/mol, XLogP of 4.89, 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;ethane is sourced from PubChem (CID 145395210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).