ethane;(5E,6Z)-5-ethylidene-N-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]nona-6,8-dien-4-amine

C22H39F3N2 — CID 166157663

IUPACethane;(5E,6Z)-5-ethylidene-N-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]nona-6,8-dien-4-amine
SMILESC=C/C=C(C(=C/C)\C(CCC)NC)/C1CCN(CCC(F)(F)F)CC1.CC
InChIInChI=1S/C20H33F3N2.C2H6/c1-5-8-18(17(7-3)19(24-4)9-6-2)16-10-13-25(14-11-16)15-12-20(21,22)23;1-2/h5,7-8,16,19,24H,1,6,9-15H2,2-4H3;1-2H3/b17-7+,18-8-;
InChIKeyZIMGJRCXGXHUMX-FMHAFNOXSA-N
MW388.56 g/mol
LogP6.12
Rot. Bonds9

About ethane;(5E,6Z)-5-ethylidene-N-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]nona-6,8-dien-4-amine

ethane;(5E,6Z)-5-ethylidene-N-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]nona-6,8-dien-4-amine (PubChem CID 166157663) has the molecular formula C22H39F3N2 and a molecular weight of 388.56 g/mol. Its IUPAC name is ethane;(5E,6Z)-5-ethylidene-N-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]nona-6,8-dien-4-amine.

Molecular Properties

Compound Nameethane;(5E,6Z)-5-ethylidene-N-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]nona-6,8-dien-4-amine
PubChem CID166157663
Molecular FormulaC22H39F3N2
Molecular Weight388.56 g/mol
Exact Mass388.31
IUPAC Nameethane;(5E,6Z)-5-ethylidene-N-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]nona-6,8-dien-4-amine
SMILESC=C/C=C(C(=C/C)\C(CCC)NC)/C1CCN(CCC(F)(F)F)CC1.CC
InChIInChI=1S/C20H33F3N2.C2H6/c1-5-8-18(17(7-3)19(24-4)9-6-2)16-10-13-25(14-11-16)15-12-20(21,22)23;1-2/h5,7-8,16,19,24H,1,6,9-15H2,2-4H3;1-2H3/b17-7+,18-8-;
InChIKeyZIMGJRCXGXHUMX-FMHAFNOXSA-N
XLogP6.12
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(5E,6Z)-5-ethylidene-N-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]nona-6,8-dien-4-amine?
The IUPAC name of ethane;(5E,6Z)-5-ethylidene-N-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]nona-6,8-dien-4-amine (CID 166157663) is ethane;(5E,6Z)-5-ethylidene-N-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]nona-6,8-dien-4-amine.
What is the SMILES notation for ethane;(5E,6Z)-5-ethylidene-N-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]nona-6,8-dien-4-amine?
The canonical SMILES for ethane;(5E,6Z)-5-ethylidene-N-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]nona-6,8-dien-4-amine is C=C/C=C(C(=C/C)\C(CCC)NC)/C1CCN(CCC(F)(F)F)CC1.CC.
What is the InChIKey of ethane;(5E,6Z)-5-ethylidene-N-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]nona-6,8-dien-4-amine?
The InChIKey is ZIMGJRCXGXHUMX-FMHAFNOXSA-N. The full InChI is InChI=1S/C20H33F3N2.C2H6/c1-5-8-18(17(7-3)19(24-4)9-6-2)16-10-13-25(14-11-16)15-12-20(21,22)23;1-2/h5,7-8,16,19,24H,1,6,9-15H2,2-4H3;1-2H3/b17-7+,18-8-;.
What are the key properties of ethane;(5E,6Z)-5-ethylidene-N-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]nona-6,8-dien-4-amine?
ethane;(5E,6Z)-5-ethylidene-N-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]nona-6,8-dien-4-amine has a molecular weight of 388.56 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5E,6Z)-5-ethylidene-N-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]nona-6,8-dien-4-amine is sourced from PubChem (CID 166157663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).