(3E,5E)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,7-difluorohepta-1,3,5-trien-3-amine

C13H20F2N2O — CID 89154042

IUPAC(3E,5E)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,7-difluorohepta-1,3,5-trien-3-amine
SMILESC=C(F)/C(N)=C\C=C(/CF)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C13H20F2N2O/c1-9-7-17(8-10(2)18-9)12(6-14)4-5-13(16)11(3)15/h4-5,9-10H,3,6-8,16H2,1-2H3/b12-4+,13-5+/t9-,10+
InChIKeyPTIUJSGNKHPEBW-PVMHSPKKSA-N
MW258.31 g/mol
LogP2.27
Rot. Bonds4

About (3E,5E)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,7-difluorohepta-1,3,5-trien-3-amine

(3E,5E)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,7-difluorohepta-1,3,5-trien-3-amine (PubChem CID 89154042) has the molecular formula C13H20F2N2O and a molecular weight of 258.31 g/mol. Its IUPAC name is (3E,5E)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,7-difluorohepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E,5E)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,7-difluorohepta-1,3,5-trien-3-amine
PubChem CID89154042
Molecular FormulaC13H20F2N2O
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(3E,5E)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,7-difluorohepta-1,3,5-trien-3-amine
SMILESC=C(F)/C(N)=C\C=C(/CF)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C13H20F2N2O/c1-9-7-17(8-10(2)18-9)12(6-14)4-5-13(16)11(3)15/h4-5,9-10H,3,6-8,16H2,1-2H3/b12-4+,13-5+/t9-,10+
InChIKeyPTIUJSGNKHPEBW-PVMHSPKKSA-N
XLogP2.27
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6-Dimethylmorpholin-4-yl)-6-fluorocyclohexa-1,5-dien-1-amine
CID 70892539
4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluorocyclohexa-1,5-dien-1-amine
CID 71034450
(2Z,4E)-7-(2,6-dimethylmorpholin-4-yl)-3-fluorohepta-2,4-dien-4-amine
CID 89073839
(2E,4E)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,6-difluorohexa-2,4-dien-2-amine
CID 89073873
(3Z,5Z)-6-(2,6-dimethylmorpholin-4-yl)-2,4,5,7-tetrafluorohepta-1,3,5-trien-3-amine
CID 89154031
(3E,5Z)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4,6-difluorohepta-1,3,5-trien-2-amine
CID 89214778
4-[(2E,4E)-4-fluorohexa-2,4-dien-2-yl]-2,6-dimethylmorpholine
CID 89214988
(2E,4E)-1-(2,6-dimethylmorpholin-4-yl)-5-fluorohepta-2,4,6-trien-2-amine
CID 89215137
(2E,4Z)-1-fluoro-6-morpholin-4-ylhexa-2,4-dien-3-amine
CID 89774520
(3E)-4-fluoro-5-morpholin-4-ylhexa-1,3,5-trien-2-amine
CID 142898847
(2E,4E)-5-fluoro-6-morpholin-4-ylhepta-2,4,6-trien-3-amine
CID 143062168
(2Z,4E,6E)-7-morpholin-4-ylocta-2,4,6-trien-4-amine
CID 88899217

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,7-difluorohepta-1,3,5-trien-3-amine?
The IUPAC name of (3E,5E)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,7-difluorohepta-1,3,5-trien-3-amine (CID 89154042) is (3E,5E)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,7-difluorohepta-1,3,5-trien-3-amine.
What is the SMILES notation for (3E,5E)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,7-difluorohepta-1,3,5-trien-3-amine?
The canonical SMILES for (3E,5E)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,7-difluorohepta-1,3,5-trien-3-amine is C=C(F)/C(N)=C\C=C(/CF)N1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of (3E,5E)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,7-difluorohepta-1,3,5-trien-3-amine?
The InChIKey is PTIUJSGNKHPEBW-PVMHSPKKSA-N. The full InChI is InChI=1S/C13H20F2N2O/c1-9-7-17(8-10(2)18-9)12(6-14)4-5-13(16)11(3)15/h4-5,9-10H,3,6-8,16H2,1-2H3/b12-4+,13-5+/t9-,10+.
What are the key properties of (3E,5E)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,7-difluorohepta-1,3,5-trien-3-amine?
(3E,5E)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,7-difluorohepta-1,3,5-trien-3-amine has a molecular weight of 258.31 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,7-difluorohepta-1,3,5-trien-3-amine is sourced from PubChem (CID 89154042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).