(3E,5E)-5-fluoro-2-N-methylhepta-1,3,5-triene-2,3-diamine

C8H13FN2 — CID 126734944

IUPAC(3E,5E)-5-fluoro-2-N-methylhepta-1,3,5-triene-2,3-diamine
SMILESC=C(NC)/C(N)=C\C(F)=C/C
InChIInChI=1S/C8H13FN2/c1-4-7(9)5-8(10)6(2)11-3/h4-5,11H,2,10H2,1,3H3/b7-4+,8-5+
InChIKeyNYSGIXHTNPPMTD-NSLJXJERSA-N
MW156.20 g/mol
LogP1.44
Rot. Bonds3

About (3E,5E)-5-fluoro-2-N-methylhepta-1,3,5-triene-2,3-diamine

(3E,5E)-5-fluoro-2-N-methylhepta-1,3,5-triene-2,3-diamine (PubChem CID 126734944) has the molecular formula C8H13FN2 and a molecular weight of 156.20 g/mol. Its IUPAC name is (3E,5E)-5-fluoro-2-N-methylhepta-1,3,5-triene-2,3-diamine.

Molecular Properties

Compound Name(3E,5E)-5-fluoro-2-N-methylhepta-1,3,5-triene-2,3-diamine
PubChem CID126734944
Molecular FormulaC8H13FN2
Molecular Weight156.20 g/mol
Exact Mass156.11
IUPAC Name(3E,5E)-5-fluoro-2-N-methylhepta-1,3,5-triene-2,3-diamine
SMILESC=C(NC)/C(N)=C\C(F)=C/C
InChIInChI=1S/C8H13FN2/c1-4-7(9)5-8(10)6(2)11-3/h4-5,11H,2,10H2,1,3H3/b7-4+,8-5+
InChIKeyNYSGIXHTNPPMTD-NSLJXJERSA-N
XLogP1.44
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-fluoro-2-N-methylhepta-1,3,5-triene-2,3-diamine?
The IUPAC name of (3E,5E)-5-fluoro-2-N-methylhepta-1,3,5-triene-2,3-diamine (CID 126734944) is (3E,5E)-5-fluoro-2-N-methylhepta-1,3,5-triene-2,3-diamine.
What is the SMILES notation for (3E,5E)-5-fluoro-2-N-methylhepta-1,3,5-triene-2,3-diamine?
The canonical SMILES for (3E,5E)-5-fluoro-2-N-methylhepta-1,3,5-triene-2,3-diamine is C=C(NC)/C(N)=C\C(F)=C/C.
What is the InChIKey of (3E,5E)-5-fluoro-2-N-methylhepta-1,3,5-triene-2,3-diamine?
The InChIKey is NYSGIXHTNPPMTD-NSLJXJERSA-N. The full InChI is InChI=1S/C8H13FN2/c1-4-7(9)5-8(10)6(2)11-3/h4-5,11H,2,10H2,1,3H3/b7-4+,8-5+.
What are the key properties of (3E,5E)-5-fluoro-2-N-methylhepta-1,3,5-triene-2,3-diamine?
(3E,5E)-5-fluoro-2-N-methylhepta-1,3,5-triene-2,3-diamine has a molecular weight of 156.20 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-fluoro-2-N-methylhepta-1,3,5-triene-2,3-diamine is sourced from PubChem (CID 126734944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).