ethane;2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine

C11H20FNO — CID 178011506

IUPACethane;2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine
SMILESC=C/C(=C\C=C\F)OCCNC.CC
InChIInChI=1S/C9H14FNO.C2H6/c1-3-9(5-4-6-10)12-8-7-11-2;1-2/h3-6,11H,1,7-8H2,2H3;1-2H3/b6-4+,9-5+;
InChIKeyRSDPIJUCSFSLEG-QNNQSPJUSA-N
MW201.28 g/mol
LogP2.80
Rot. Bonds6

About ethane;2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine

ethane;2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine (PubChem CID 178011506) has the molecular formula C11H20FNO and a molecular weight of 201.28 g/mol. Its IUPAC name is ethane;2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine.

Molecular Properties

Compound Nameethane;2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine
PubChem CID178011506
Molecular FormulaC11H20FNO
Molecular Weight201.28 g/mol
Exact Mass201.15
IUPAC Nameethane;2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine
SMILESC=C/C(=C\C=C\F)OCCNC.CC
InChIInChI=1S/C9H14FNO.C2H6/c1-3-9(5-4-6-10)12-8-7-11-2;1-2/h3-6,11H,1,7-8H2,2H3;1-2H3/b6-4+,9-5+;
InChIKeyRSDPIJUCSFSLEG-QNNQSPJUSA-N
XLogP2.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine?
The IUPAC name of ethane;2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine (CID 178011506) is ethane;2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine.
What is the SMILES notation for ethane;2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine?
The canonical SMILES for ethane;2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine is C=C/C(=C\C=C\F)OCCNC.CC.
What is the InChIKey of ethane;2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine?
The InChIKey is RSDPIJUCSFSLEG-QNNQSPJUSA-N. The full InChI is InChI=1S/C9H14FNO.C2H6/c1-3-9(5-4-6-10)12-8-7-11-2;1-2/h3-6,11H,1,7-8H2,2H3;1-2H3/b6-4+,9-5+;.
What are the key properties of ethane;2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine?
ethane;2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine has a molecular weight of 201.28 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine is sourced from PubChem (CID 178011506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).