(3E)-5-ethoxy-3-fluorohexa-1,3,5-trien-2-amine

C8H12FNO — CID 143431970

IUPAC(3E)-5-ethoxy-3-fluorohexa-1,3,5-trien-2-amine
SMILESC=C(/C=C(/F)C(=C)N)OCC
InChIInChI=1S/C8H12FNO/c1-4-11-6(2)5-8(9)7(3)10/h5H,2-4,10H2,1H3/b8-5+
InChIKeyZAVANPMYWXQPCR-VMPITWQZSA-N
MW157.19 g/mol
LogP1.86
Rot. Bonds4

About (3E)-5-ethoxy-3-fluorohexa-1,3,5-trien-2-amine

(3E)-5-ethoxy-3-fluorohexa-1,3,5-trien-2-amine (PubChem CID 143431970) has the molecular formula C8H12FNO and a molecular weight of 157.19 g/mol. Its IUPAC name is (3E)-5-ethoxy-3-fluorohexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E)-5-ethoxy-3-fluorohexa-1,3,5-trien-2-amine
PubChem CID143431970
Molecular FormulaC8H12FNO
Molecular Weight157.19 g/mol
Exact Mass157.09
IUPAC Name(3E)-5-ethoxy-3-fluorohexa-1,3,5-trien-2-amine
SMILESC=C(/C=C(/F)C(=C)N)OCC
InChIInChI=1S/C8H12FNO/c1-4-11-6(2)5-8(9)7(3)10/h5H,2-4,10H2,1H3/b8-5+
InChIKeyZAVANPMYWXQPCR-VMPITWQZSA-N
XLogP1.86
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3E)-5-ethoxy-3-fluorohexa-1,3,5-trien-2-amine?
The IUPAC name of (3E)-5-ethoxy-3-fluorohexa-1,3,5-trien-2-amine (CID 143431970) is (3E)-5-ethoxy-3-fluorohexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3E)-5-ethoxy-3-fluorohexa-1,3,5-trien-2-amine?
The canonical SMILES for (3E)-5-ethoxy-3-fluorohexa-1,3,5-trien-2-amine is C=C(/C=C(/F)C(=C)N)OCC.
What is the InChIKey of (3E)-5-ethoxy-3-fluorohexa-1,3,5-trien-2-amine?
The InChIKey is ZAVANPMYWXQPCR-VMPITWQZSA-N. The full InChI is InChI=1S/C8H12FNO/c1-4-11-6(2)5-8(9)7(3)10/h5H,2-4,10H2,1H3/b8-5+.
What are the key properties of (3E)-5-ethoxy-3-fluorohexa-1,3,5-trien-2-amine?
(3E)-5-ethoxy-3-fluorohexa-1,3,5-trien-2-amine has a molecular weight of 157.19 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-ethoxy-3-fluorohexa-1,3,5-trien-2-amine is sourced from PubChem (CID 143431970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).