(3E,5E)-3-fluoro-5-(2-methylpropoxy)hepta-1,3,5-triene-2,6-diamine

C11H19FN2O — CID 146288680

IUPAC(3E,5E)-3-fluoro-5-(2-methylpropoxy)hepta-1,3,5-triene-2,6-diamine
SMILESC=C(N)/C(F)=C\C(OCC(C)C)=C(\C)N
InChIInChI=1S/C11H19FN2O/c1-7(2)6-15-11(9(4)14)5-10(12)8(3)13/h5,7H,3,6,13-14H2,1-2,4H3/b10-5+,11-9+
InChIKeyRGWDKVVTTOBOQC-WTIVLTGYSA-N
MW214.28 g/mol
LogP2.17
Rot. Bonds5

About (3E,5E)-3-fluoro-5-(2-methylpropoxy)hepta-1,3,5-triene-2,6-diamine

(3E,5E)-3-fluoro-5-(2-methylpropoxy)hepta-1,3,5-triene-2,6-diamine (PubChem CID 146288680) has the molecular formula C11H19FN2O and a molecular weight of 214.28 g/mol. Its IUPAC name is (3E,5E)-3-fluoro-5-(2-methylpropoxy)hepta-1,3,5-triene-2,6-diamine.

Molecular Properties

Compound Name(3E,5E)-3-fluoro-5-(2-methylpropoxy)hepta-1,3,5-triene-2,6-diamine
PubChem CID146288680
Molecular FormulaC11H19FN2O
Molecular Weight214.28 g/mol
Exact Mass214.15
IUPAC Name(3E,5E)-3-fluoro-5-(2-methylpropoxy)hepta-1,3,5-triene-2,6-diamine
SMILESC=C(N)/C(F)=C\C(OCC(C)C)=C(\C)N
InChIInChI=1S/C11H19FN2O/c1-7(2)6-15-11(9(4)14)5-10(12)8(3)13/h5,7H,3,6,13-14H2,1-2,4H3/b10-5+,11-9+
InChIKeyRGWDKVVTTOBOQC-WTIVLTGYSA-N
XLogP2.17
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 52.17
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 (3E,5E)-3-fluoro-5-(2-methylpropoxy)hepta-1,3,5-triene-2,6-diamine?
The IUPAC name of (3E,5E)-3-fluoro-5-(2-methylpropoxy)hepta-1,3,5-triene-2,6-diamine (CID 146288680) is (3E,5E)-3-fluoro-5-(2-methylpropoxy)hepta-1,3,5-triene-2,6-diamine.
What is the SMILES notation for (3E,5E)-3-fluoro-5-(2-methylpropoxy)hepta-1,3,5-triene-2,6-diamine?
The canonical SMILES for (3E,5E)-3-fluoro-5-(2-methylpropoxy)hepta-1,3,5-triene-2,6-diamine is C=C(N)/C(F)=C\C(OCC(C)C)=C(\C)N.
What is the InChIKey of (3E,5E)-3-fluoro-5-(2-methylpropoxy)hepta-1,3,5-triene-2,6-diamine?
The InChIKey is RGWDKVVTTOBOQC-WTIVLTGYSA-N. The full InChI is InChI=1S/C11H19FN2O/c1-7(2)6-15-11(9(4)14)5-10(12)8(3)13/h5,7H,3,6,13-14H2,1-2,4H3/b10-5+,11-9+.
What are the key properties of (3E,5E)-3-fluoro-5-(2-methylpropoxy)hepta-1,3,5-triene-2,6-diamine?
(3E,5E)-3-fluoro-5-(2-methylpropoxy)hepta-1,3,5-triene-2,6-diamine has a molecular weight of 214.28 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-fluoro-5-(2-methylpropoxy)hepta-1,3,5-triene-2,6-diamine is sourced from PubChem (CID 146288680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).