(3E,5Z)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,6-difluorohepta-1,3,5-trien-2-amine

C13H20F2N2O — CID 89214778

IUPAC(3E,5Z)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,6-difluorohepta-1,3,5-trien-2-amine
SMILESC=C(N)/C=C(F)\C(=C(/C)F)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C13H20F2N2O/c1-8(16)5-12(15)13(11(4)14)17-6-9(2)18-10(3)7-17/h5,9-10H,1,6-7,16H2,2-4H3/b12-5+,13-11-/t9-,10+
InChIKeyURDZQSWQGAKXPO-RTZKUOHDSA-N
MW258.31 g/mol
LogP2.62
Rot. Bonds3

About (3E,5Z)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,6-difluorohepta-1,3,5-trien-2-amine

(3E,5Z)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,6-difluorohepta-1,3,5-trien-2-amine (PubChem CID 89214778) has the molecular formula C13H20F2N2O and a molecular weight of 258.31 g/mol. Its IUPAC name is (3E,5Z)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,6-difluorohepta-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E,5Z)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,6-difluorohepta-1,3,5-trien-2-amine
PubChem CID89214778
Molecular FormulaC13H20F2N2O
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(3E,5Z)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,6-difluorohepta-1,3,5-trien-2-amine
SMILESC=C(N)/C=C(F)\C(=C(/C)F)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C13H20F2N2O/c1-8(16)5-12(15)13(11(4)14)17-6-9(2)18-10(3)7-17/h5,9-10H,1,6-7,16H2,2-4H3/b12-5+,13-11-/t9-,10+
InChIKeyURDZQSWQGAKXPO-RTZKUOHDSA-N
XLogP2.62
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,6-difluorohepta-1,3,5-trien-2-amine?
The IUPAC name of (3E,5Z)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,6-difluorohepta-1,3,5-trien-2-amine (CID 89214778) is (3E,5Z)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,6-difluorohepta-1,3,5-trien-2-amine.
What is the SMILES notation for (3E,5Z)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,6-difluorohepta-1,3,5-trien-2-amine?
The canonical SMILES for (3E,5Z)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,6-difluorohepta-1,3,5-trien-2-amine is C=C(N)/C=C(F)\C(=C(/C)F)N1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of (3E,5Z)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,6-difluorohepta-1,3,5-trien-2-amine?
The InChIKey is URDZQSWQGAKXPO-RTZKUOHDSA-N. The full InChI is InChI=1S/C13H20F2N2O/c1-8(16)5-12(15)13(11(4)14)17-6-9(2)18-10(3)7-17/h5,9-10H,1,6-7,16H2,2-4H3/b12-5+,13-11-/t9-,10+.
What are the key properties of (3E,5Z)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,6-difluorohepta-1,3,5-trien-2-amine?
(3E,5Z)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,6-difluorohepta-1,3,5-trien-2-amine has a molecular weight of 258.31 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,6-difluorohepta-1,3,5-trien-2-amine is sourced from PubChem (CID 89214778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).