(3Z,5E)-6-(2-fluoro-2-methylpropoxy)octa-3,5,7-triene-2,3-diamine

C12H21FN2O — CID 88998208

IUPAC(3Z,5E)-6-(2-fluoro-2-methylpropoxy)octa-3,5,7-triene-2,3-diamine
SMILESC=C/C(=C\C=C(/N)C(C)N)OCC(C)(C)F
InChIInChI=1S/C12H21FN2O/c1-5-10(16-8-12(3,4)13)6-7-11(15)9(2)14/h5-7,9H,1,8,14-15H2,2-4H3/b10-6+,11-7-
InChIKeyJNIZZUMNSPTWLO-QZTBCQRESA-N
MW228.31 g/mol
LogP2.01
Rot. Bonds6

About (3Z,5E)-6-(2-fluoro-2-methylpropoxy)octa-3,5,7-triene-2,3-diamine

(3Z,5E)-6-(2-fluoro-2-methylpropoxy)octa-3,5,7-triene-2,3-diamine (PubChem CID 88998208) has the molecular formula C12H21FN2O and a molecular weight of 228.31 g/mol. Its IUPAC name is (3Z,5E)-6-(2-fluoro-2-methylpropoxy)octa-3,5,7-triene-2,3-diamine.

Molecular Properties

Compound Name(3Z,5E)-6-(2-fluoro-2-methylpropoxy)octa-3,5,7-triene-2,3-diamine
PubChem CID88998208
Molecular FormulaC12H21FN2O
Molecular Weight228.31 g/mol
Exact Mass228.16
IUPAC Name(3Z,5E)-6-(2-fluoro-2-methylpropoxy)octa-3,5,7-triene-2,3-diamine
SMILESC=C/C(=C\C=C(/N)C(C)N)OCC(C)(C)F
InChIInChI=1S/C12H21FN2O/c1-5-10(16-8-12(3,4)13)6-7-11(15)9(2)14/h5-7,9H,1,8,14-15H2,2-4H3/b10-6+,11-7-
InChIKeyJNIZZUMNSPTWLO-QZTBCQRESA-N
XLogP2.01
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-6-(2-fluoro-2-methylpropoxy)octa-3,5,7-triene-2,3-diamine?
The IUPAC name of (3Z,5E)-6-(2-fluoro-2-methylpropoxy)octa-3,5,7-triene-2,3-diamine (CID 88998208) is (3Z,5E)-6-(2-fluoro-2-methylpropoxy)octa-3,5,7-triene-2,3-diamine.
What is the SMILES notation for (3Z,5E)-6-(2-fluoro-2-methylpropoxy)octa-3,5,7-triene-2,3-diamine?
The canonical SMILES for (3Z,5E)-6-(2-fluoro-2-methylpropoxy)octa-3,5,7-triene-2,3-diamine is C=C/C(=C\C=C(/N)C(C)N)OCC(C)(C)F.
What is the InChIKey of (3Z,5E)-6-(2-fluoro-2-methylpropoxy)octa-3,5,7-triene-2,3-diamine?
The InChIKey is JNIZZUMNSPTWLO-QZTBCQRESA-N. The full InChI is InChI=1S/C12H21FN2O/c1-5-10(16-8-12(3,4)13)6-7-11(15)9(2)14/h5-7,9H,1,8,14-15H2,2-4H3/b10-6+,11-7-.
What are the key properties of (3Z,5E)-6-(2-fluoro-2-methylpropoxy)octa-3,5,7-triene-2,3-diamine?
(3Z,5E)-6-(2-fluoro-2-methylpropoxy)octa-3,5,7-triene-2,3-diamine has a molecular weight of 228.31 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-6-(2-fluoro-2-methylpropoxy)octa-3,5,7-triene-2,3-diamine is sourced from PubChem (CID 88998208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).