2-[(2Z,4Z,6Z)-2,7-difluoro-6-propoxyocta-2,4,6-trien-3-yl]oxyethanamine

C13H21F2NO2 — CID 131994449

IUPAC2-[(2Z,4Z,6Z)-2,7-difluoro-6-propoxyocta-2,4,6-trien-3-yl]oxyethanamine
SMILESCCCOC(/C=C\C(OCCN)=C(/C)F)=C(/C)F
InChIInChI=1S/C13H21F2NO2/c1-4-8-17-12(10(2)14)5-6-13(11(3)15)18-9-7-16/h5-6H,4,7-9,16H2,1-3H3/b6-5-,12-10-,13-11-
InChIKeyPOWLPXOTMGEGDR-ABBWKIGLSA-N
MW261.31 g/mol
LogP3.35
Rot. Bonds8

About 2-[(2Z,4Z,6Z)-2,7-difluoro-6-propoxyocta-2,4,6-trien-3-yl]oxyethanamine

2-[(2Z,4Z,6Z)-2,7-difluoro-6-propoxyocta-2,4,6-trien-3-yl]oxyethanamine (PubChem CID 131994449) has the molecular formula C13H21F2NO2 and a molecular weight of 261.31 g/mol. Its IUPAC name is 2-[(2Z,4Z,6Z)-2,7-difluoro-6-propoxyocta-2,4,6-trien-3-yl]oxyethanamine.

Molecular Properties

Compound Name2-[(2Z,4Z,6Z)-2,7-difluoro-6-propoxyocta-2,4,6-trien-3-yl]oxyethanamine
PubChem CID131994449
Molecular FormulaC13H21F2NO2
Molecular Weight261.31 g/mol
Exact Mass261.15
IUPAC Name2-[(2Z,4Z,6Z)-2,7-difluoro-6-propoxyocta-2,4,6-trien-3-yl]oxyethanamine
SMILESCCCOC(/C=C\C(OCCN)=C(/C)F)=C(/C)F
InChIInChI=1S/C13H21F2NO2/c1-4-8-17-12(10(2)14)5-6-13(11(3)15)18-9-7-16/h5-6H,4,7-9,16H2,1-3H3/b6-5-,12-10-,13-11-
InChIKeyPOWLPXOTMGEGDR-ABBWKIGLSA-N
XLogP3.35
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 53.35
H-Bond Donors ≤ 51
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-[(2Z,4Z,6Z)-2,7-difluoro-6-propoxyocta-2,4,6-trien-3-yl]oxyethanamine?
The IUPAC name of 2-[(2Z,4Z,6Z)-2,7-difluoro-6-propoxyocta-2,4,6-trien-3-yl]oxyethanamine (CID 131994449) is 2-[(2Z,4Z,6Z)-2,7-difluoro-6-propoxyocta-2,4,6-trien-3-yl]oxyethanamine.
What is the SMILES notation for 2-[(2Z,4Z,6Z)-2,7-difluoro-6-propoxyocta-2,4,6-trien-3-yl]oxyethanamine?
The canonical SMILES for 2-[(2Z,4Z,6Z)-2,7-difluoro-6-propoxyocta-2,4,6-trien-3-yl]oxyethanamine is CCCOC(/C=C\C(OCCN)=C(/C)F)=C(/C)F.
What is the InChIKey of 2-[(2Z,4Z,6Z)-2,7-difluoro-6-propoxyocta-2,4,6-trien-3-yl]oxyethanamine?
The InChIKey is POWLPXOTMGEGDR-ABBWKIGLSA-N. The full InChI is InChI=1S/C13H21F2NO2/c1-4-8-17-12(10(2)14)5-6-13(11(3)15)18-9-7-16/h5-6H,4,7-9,16H2,1-3H3/b6-5-,12-10-,13-11-.
What are the key properties of 2-[(2Z,4Z,6Z)-2,7-difluoro-6-propoxyocta-2,4,6-trien-3-yl]oxyethanamine?
2-[(2Z,4Z,6Z)-2,7-difluoro-6-propoxyocta-2,4,6-trien-3-yl]oxyethanamine has a molecular weight of 261.31 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4Z,6Z)-2,7-difluoro-6-propoxyocta-2,4,6-trien-3-yl]oxyethanamine is sourced from PubChem (CID 131994449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).