(1Z,3E)-3-fluoro-5-methylidene-1-N-(2-methylpropyl)octa-1,3,7-triene-1,6-diamine

C13H21FN2 — CID 166773525

IUPAC(1Z,3E)-3-fluoro-5-methylidene-1-N-(2-methylpropyl)octa-1,3,7-triene-1,6-diamine
SMILESC=CC(N)C(=C)/C=C(F)\C=C/NCC(C)C
InChIInChI=1S/C13H21FN2/c1-5-13(15)11(4)8-12(14)6-7-16-9-10(2)3/h5-8,10,13,16H,1,4,9,15H2,2-3H3/b7-6-,12-8+
InChIKeyVGZMVIAMLPUCRL-UGLNBITBSA-N
MW224.32 g/mol
LogP2.67
Rot. Bonds7

About (1Z,3E)-3-fluoro-5-methylidene-1-N-(2-methylpropyl)octa-1,3,7-triene-1,6-diamine

(1Z,3E)-3-fluoro-5-methylidene-1-N-(2-methylpropyl)octa-1,3,7-triene-1,6-diamine (PubChem CID 166773525) has the molecular formula C13H21FN2 and a molecular weight of 224.32 g/mol. Its IUPAC name is (1Z,3E)-3-fluoro-5-methylidene-1-N-(2-methylpropyl)octa-1,3,7-triene-1,6-diamine.

Molecular Properties

Compound Name(1Z,3E)-3-fluoro-5-methylidene-1-N-(2-methylpropyl)octa-1,3,7-triene-1,6-diamine
PubChem CID166773525
Molecular FormulaC13H21FN2
Molecular Weight224.32 g/mol
Exact Mass224.17
IUPAC Name(1Z,3E)-3-fluoro-5-methylidene-1-N-(2-methylpropyl)octa-1,3,7-triene-1,6-diamine
SMILESC=CC(N)C(=C)/C=C(F)\C=C/NCC(C)C
InChIInChI=1S/C13H21FN2/c1-5-13(15)11(4)8-12(14)6-7-16-9-10(2)3/h5-8,10,13,16H,1,4,9,15H2,2-3H3/b7-6-,12-8+
InChIKeyVGZMVIAMLPUCRL-UGLNBITBSA-N
XLogP2.67
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-3-fluoro-5-methylidene-1-N-(2-methylpropyl)octa-1,3,7-triene-1,6-diamine?
The IUPAC name of (1Z,3E)-3-fluoro-5-methylidene-1-N-(2-methylpropyl)octa-1,3,7-triene-1,6-diamine (CID 166773525) is (1Z,3E)-3-fluoro-5-methylidene-1-N-(2-methylpropyl)octa-1,3,7-triene-1,6-diamine.
What is the SMILES notation for (1Z,3E)-3-fluoro-5-methylidene-1-N-(2-methylpropyl)octa-1,3,7-triene-1,6-diamine?
The canonical SMILES for (1Z,3E)-3-fluoro-5-methylidene-1-N-(2-methylpropyl)octa-1,3,7-triene-1,6-diamine is C=CC(N)C(=C)/C=C(F)\C=C/NCC(C)C.
What is the InChIKey of (1Z,3E)-3-fluoro-5-methylidene-1-N-(2-methylpropyl)octa-1,3,7-triene-1,6-diamine?
The InChIKey is VGZMVIAMLPUCRL-UGLNBITBSA-N. The full InChI is InChI=1S/C13H21FN2/c1-5-13(15)11(4)8-12(14)6-7-16-9-10(2)3/h5-8,10,13,16H,1,4,9,15H2,2-3H3/b7-6-,12-8+.
What are the key properties of (1Z,3E)-3-fluoro-5-methylidene-1-N-(2-methylpropyl)octa-1,3,7-triene-1,6-diamine?
(1Z,3E)-3-fluoro-5-methylidene-1-N-(2-methylpropyl)octa-1,3,7-triene-1,6-diamine has a molecular weight of 224.32 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-3-fluoro-5-methylidene-1-N-(2-methylpropyl)octa-1,3,7-triene-1,6-diamine is sourced from PubChem (CID 166773525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).