2-[(1E,3E)-4-fluorohexa-1,3,5-trienoxy]-N-methylethanamine

C9H14FNO — CID 178010057

IUPAC2-[(1E,3E)-4-fluorohexa-1,3,5-trienoxy]-N-methylethanamine
SMILESC=C/C(F)=C\C=C\OCCNC
InChIInChI=1S/C9H14FNO/c1-3-9(10)5-4-7-12-8-6-11-2/h3-5,7,11H,1,6,8H2,2H3/b7-4+,9-5+
InChIKeyGNGSQAQQSQYCIY-XCIOYXGDSA-N
MW171.21 g/mol
LogP1.78
Rot. Bonds6

About 2-[(1E,3E)-4-fluorohexa-1,3,5-trienoxy]-N-methylethanamine

2-[(1E,3E)-4-fluorohexa-1,3,5-trienoxy]-N-methylethanamine (PubChem CID 178010057) has the molecular formula C9H14FNO and a molecular weight of 171.21 g/mol. Its IUPAC name is 2-[(1E,3E)-4-fluorohexa-1,3,5-trienoxy]-N-methylethanamine.

Molecular Properties

Compound Name2-[(1E,3E)-4-fluorohexa-1,3,5-trienoxy]-N-methylethanamine
PubChem CID178010057
Molecular FormulaC9H14FNO
Molecular Weight171.21 g/mol
Exact Mass171.11
IUPAC Name2-[(1E,3E)-4-fluorohexa-1,3,5-trienoxy]-N-methylethanamine
SMILESC=C/C(F)=C\C=C\OCCNC
InChIInChI=1S/C9H14FNO/c1-3-9(10)5-4-7-12-8-6-11-2/h3-5,7,11H,1,6,8H2,2H3/b7-4+,9-5+
InChIKeyGNGSQAQQSQYCIY-XCIOYXGDSA-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 ≤ 500171.21
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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Related Compounds

2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine
CID 178011507
N-methyl-2-prop-1-enoxyethanamine
CID 123465883
N-methyl-2-penta-2,4-dien-2-yloxyethanamine
CID 123747746
N-(2-hexa-2,4-dien-2-yloxyethyl)propan-1-amine
CID 123924894
N-methyl-1-[(1E,3Z)-penta-1,3-dienoxy]ethanamine
CID 130254325
2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine
CID 143143858
(5E,7Z,9E)-3,4-dihydro-2H-1,4-oxazecine
CID 144056597
(2Z)-2-(2-aminoethoxy)-N-methylpenta-2,4-dien-1-amine
CID 164059421
ethane;2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine
CID 178011506
N-ethyl-2-[(1E,3Z,5Z)-hepta-1,3,5-trienoxy]ethanamine
CID 143502483
N-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienoxy]ethyl]propan-1-amine
CID 143502676

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-4-fluorohexa-1,3,5-trienoxy]-N-methylethanamine?
The IUPAC name of 2-[(1E,3E)-4-fluorohexa-1,3,5-trienoxy]-N-methylethanamine (CID 178010057) is 2-[(1E,3E)-4-fluorohexa-1,3,5-trienoxy]-N-methylethanamine.
What is the SMILES notation for 2-[(1E,3E)-4-fluorohexa-1,3,5-trienoxy]-N-methylethanamine?
The canonical SMILES for 2-[(1E,3E)-4-fluorohexa-1,3,5-trienoxy]-N-methylethanamine is C=C/C(F)=C\C=C\OCCNC.
What is the InChIKey of 2-[(1E,3E)-4-fluorohexa-1,3,5-trienoxy]-N-methylethanamine?
The InChIKey is GNGSQAQQSQYCIY-XCIOYXGDSA-N. The full InChI is InChI=1S/C9H14FNO/c1-3-9(10)5-4-7-12-8-6-11-2/h3-5,7,11H,1,6,8H2,2H3/b7-4+,9-5+.
What are the key properties of 2-[(1E,3E)-4-fluorohexa-1,3,5-trienoxy]-N-methylethanamine?
2-[(1E,3E)-4-fluorohexa-1,3,5-trienoxy]-N-methylethanamine has a molecular weight of 171.21 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-[(1E,3E)-4-fluorohexa-1,3,5-trienoxy]-N-methylethanamine is sourced from PubChem (CID 178010057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).