(3Z,5E)-5-ethoxy-1-(4-fluorophenyl)octa-3,5-dien-3-amine

C16H22FNO — CID 143018454

IUPAC(3Z,5E)-5-ethoxy-1-(4-fluorophenyl)octa-3,5-dien-3-amine
SMILESCC/C=C(\C=C(/N)CCc1ccc(F)cc1)OCC
InChIInChI=1S/C16H22FNO/c1-3-5-16(19-4-2)12-15(18)11-8-13-6-9-14(17)10-7-13/h5-7,9-10,12H,3-4,8,11,18H2,1-2H3/b15-12-,16-5+
InChIKeyWAEDHSBWCSJXQT-GJFCQGFISA-N
MW263.36 g/mol
LogP3.93
Rot. Bonds7

About (3Z,5E)-5-ethoxy-1-(4-fluorophenyl)octa-3,5-dien-3-amine

(3Z,5E)-5-ethoxy-1-(4-fluorophenyl)octa-3,5-dien-3-amine (PubChem CID 143018454) has the molecular formula C16H22FNO and a molecular weight of 263.36 g/mol. Its IUPAC name is (3Z,5E)-5-ethoxy-1-(4-fluorophenyl)octa-3,5-dien-3-amine.

Molecular Properties

Compound Name(3Z,5E)-5-ethoxy-1-(4-fluorophenyl)octa-3,5-dien-3-amine
PubChem CID143018454
Molecular FormulaC16H22FNO
Molecular Weight263.36 g/mol
Exact Mass263.17
IUPAC Name(3Z,5E)-5-ethoxy-1-(4-fluorophenyl)octa-3,5-dien-3-amine
SMILESCC/C=C(\C=C(/N)CCc1ccc(F)cc1)OCC
InChIInChI=1S/C16H22FNO/c1-3-5-16(19-4-2)12-15(18)11-8-13-6-9-14(17)10-7-13/h5-7,9-10,12H,3-4,8,11,18H2,1-2H3/b15-12-,16-5+
InChIKeyWAEDHSBWCSJXQT-GJFCQGFISA-N
XLogP3.93
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.93
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 (3Z,5E)-5-ethoxy-1-(4-fluorophenyl)octa-3,5-dien-3-amine?
The IUPAC name of (3Z,5E)-5-ethoxy-1-(4-fluorophenyl)octa-3,5-dien-3-amine (CID 143018454) is (3Z,5E)-5-ethoxy-1-(4-fluorophenyl)octa-3,5-dien-3-amine.
What is the SMILES notation for (3Z,5E)-5-ethoxy-1-(4-fluorophenyl)octa-3,5-dien-3-amine?
The canonical SMILES for (3Z,5E)-5-ethoxy-1-(4-fluorophenyl)octa-3,5-dien-3-amine is CC/C=C(\C=C(/N)CCc1ccc(F)cc1)OCC.
What is the InChIKey of (3Z,5E)-5-ethoxy-1-(4-fluorophenyl)octa-3,5-dien-3-amine?
The InChIKey is WAEDHSBWCSJXQT-GJFCQGFISA-N. The full InChI is InChI=1S/C16H22FNO/c1-3-5-16(19-4-2)12-15(18)11-8-13-6-9-14(17)10-7-13/h5-7,9-10,12H,3-4,8,11,18H2,1-2H3/b15-12-,16-5+.
What are the key properties of (3Z,5E)-5-ethoxy-1-(4-fluorophenyl)octa-3,5-dien-3-amine?
(3Z,5E)-5-ethoxy-1-(4-fluorophenyl)octa-3,5-dien-3-amine has a molecular weight of 263.36 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-ethoxy-1-(4-fluorophenyl)octa-3,5-dien-3-amine is sourced from PubChem (CID 143018454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).