(3Z,4E,6E)-1-(methylamino)-3-(2,2,2-trifluoroethylidene)octa-4,6-diene-2,5,6-triol

C11H16F3NO3 — CID 142839884

IUPAC(3Z,4E,6E)-1-(methylamino)-3-(2,2,2-trifluoroethylidene)octa-4,6-diene-2,5,6-triol
SMILESC/C=C(O)\C(O)=C/C(=C/C(F)(F)F)C(O)CNC
InChIInChI=1S/C11H16F3NO3/c1-3-8(16)9(17)4-7(5-11(12,13)14)10(18)6-15-2/h3-5,10,15-18H,6H2,1-2H3/b7-5-,8-3+,9-4+
InChIKeySTWPJYBEUPWQGD-WCKFUKGTSA-N
MW267.25 g/mol
LogP1.96
Rot. Bonds5

About (3Z,4E,6E)-1-(methylamino)-3-(2,2,2-trifluoroethylidene)octa-4,6-diene-2,5,6-triol

(3Z,4E,6E)-1-(methylamino)-3-(2,2,2-trifluoroethylidene)octa-4,6-diene-2,5,6-triol (PubChem CID 142839884) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is (3Z,4E,6E)-1-(methylamino)-3-(2,2,2-trifluoroethylidene)octa-4,6-diene-2,5,6-triol.

Molecular Properties

Compound Name(3Z,4E,6E)-1-(methylamino)-3-(2,2,2-trifluoroethylidene)octa-4,6-diene-2,5,6-triol
PubChem CID142839884
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Name(3Z,4E,6E)-1-(methylamino)-3-(2,2,2-trifluoroethylidene)octa-4,6-diene-2,5,6-triol
SMILESC/C=C(O)\C(O)=C/C(=C/C(F)(F)F)C(O)CNC
InChIInChI=1S/C11H16F3NO3/c1-3-8(16)9(17)4-7(5-11(12,13)14)10(18)6-15-2/h3-5,10,15-18H,6H2,1-2H3/b7-5-,8-3+,9-4+
InChIKeySTWPJYBEUPWQGD-WCKFUKGTSA-N
XLogP1.96
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z,4E,6E)-1-(methylamino)-3-(2,2,2-trifluoroethylidene)octa-4,6-diene-2,5,6-triol with MolForge

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Related Compounds

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CID 129630452
4-[1-Hydroxy-2-(methylamino)ethyl]cyclohepta-2,4,6-trien-1-ol
CID 142123453
(Z,3E)-3-ethylidene-1-(methylamino)hept-4-en-2-ol
CID 142920401
(Z,3E)-3-ethylidene-1-(methylamino)hex-4-en-2-ol
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CID 142920413
(E)-1-(methylamino)-3-[(Z)-prop-1-enyl]hex-3-en-2-ol
CID 142920415
4-[2-(Ethylamino)-1-hydroxyethyl]-2-(hydroxymethyl)cyclohepta-1,3,5-trien-1-ol
CID 143175743

Frequently Asked Questions

What is the IUPAC name of (3Z,4E,6E)-1-(methylamino)-3-(2,2,2-trifluoroethylidene)octa-4,6-diene-2,5,6-triol?
The IUPAC name of (3Z,4E,6E)-1-(methylamino)-3-(2,2,2-trifluoroethylidene)octa-4,6-diene-2,5,6-triol (CID 142839884) is (3Z,4E,6E)-1-(methylamino)-3-(2,2,2-trifluoroethylidene)octa-4,6-diene-2,5,6-triol.
What is the SMILES notation for (3Z,4E,6E)-1-(methylamino)-3-(2,2,2-trifluoroethylidene)octa-4,6-diene-2,5,6-triol?
The canonical SMILES for (3Z,4E,6E)-1-(methylamino)-3-(2,2,2-trifluoroethylidene)octa-4,6-diene-2,5,6-triol is C/C=C(O)\C(O)=C/C(=C/C(F)(F)F)C(O)CNC.
What is the InChIKey of (3Z,4E,6E)-1-(methylamino)-3-(2,2,2-trifluoroethylidene)octa-4,6-diene-2,5,6-triol?
The InChIKey is STWPJYBEUPWQGD-WCKFUKGTSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-3-8(16)9(17)4-7(5-11(12,13)14)10(18)6-15-2/h3-5,10,15-18H,6H2,1-2H3/b7-5-,8-3+,9-4+.
What are the key properties of (3Z,4E,6E)-1-(methylamino)-3-(2,2,2-trifluoroethylidene)octa-4,6-diene-2,5,6-triol?
(3Z,4E,6E)-1-(methylamino)-3-(2,2,2-trifluoroethylidene)octa-4,6-diene-2,5,6-triol has a molecular weight of 267.25 g/mol, XLogP of 1.96, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4E,6E)-1-(methylamino)-3-(2,2,2-trifluoroethylidene)octa-4,6-diene-2,5,6-triol is sourced from PubChem (CID 142839884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).