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

C9H14FNO — CID 178011507

IUPAC2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine
SMILESC=C/C(=C\C=C\F)OCCNC
InChIInChI=1S/C9H14FNO/c1-3-9(5-4-6-10)12-8-7-11-2/h3-6,11H,1,7-8H2,2H3/b6-4+,9-5+
InChIKeyBWNMHQLYWQDGGD-REZHQCRGSA-N
MW171.22 g/mol
LogP1.78
Rot. Bonds6

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

2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine (PubChem CID 178011507) has the molecular formula C9H14FNO and a molecular weight of 171.22 g/mol. Its IUPAC name is 2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine.

Molecular Properties

Compound Name2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine
PubChem CID178011507
Molecular FormulaC9H14FNO
Molecular Weight171.22 g/mol
Exact Mass171.11
IUPAC Name2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine
SMILESC=C/C(=C\C=C\F)OCCNC
InChIInChI=1S/C9H14FNO/c1-3-9(5-4-6-10)12-8-7-11-2/h3-6,11H,1,7-8H2,2H3/b6-4+,9-5+
InChIKeyBWNMHQLYWQDGGD-REZHQCRGSA-N
XLogP1.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.78
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 2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine?
The IUPAC name of 2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine (CID 178011507) is 2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine.
What is the SMILES notation for 2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine?
The canonical SMILES for 2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine is C=C/C(=C\C=C\F)OCCNC.
What is the InChIKey of 2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine?
The InChIKey is BWNMHQLYWQDGGD-REZHQCRGSA-N. The full InChI is InChI=1S/C9H14FNO/c1-3-9(5-4-6-10)12-8-7-11-2/h3-6,11H,1,7-8H2,2H3/b6-4+,9-5+.
What are the key properties of 2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine?
2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine has a molecular weight of 171.22 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine is sourced from PubChem (CID 178011507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).