(3Z,6Z,8E)-2-ethoxy-8-fluoroundeca-1,3,6,8,10-pentaen-4-amine

C13H18FNO — CID 89143256

IUPAC(3Z,6Z,8E)-2-ethoxy-8-fluoroundeca-1,3,6,8,10-pentaen-4-amine
SMILESC=C/C=C(F)\C=C/C/C(N)=C/C(=C)OCC
InChIInChI=1S/C13H18FNO/c1-4-7-12(14)8-6-9-13(15)10-11(3)16-5-2/h4,6-8,10H,1,3,5,9,15H2,2H3/b8-6-,12-7+,13-10-
InChIKeyYPKFQJSMELMPPR-CRULLPDXSA-N
MW223.29 g/mol
LogP3.36
Rot. Bonds7

About (3Z,6Z,8E)-2-ethoxy-8-fluoroundeca-1,3,6,8,10-pentaen-4-amine

(3Z,6Z,8E)-2-ethoxy-8-fluoroundeca-1,3,6,8,10-pentaen-4-amine (PubChem CID 89143256) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is (3Z,6Z,8E)-2-ethoxy-8-fluoroundeca-1,3,6,8,10-pentaen-4-amine.

Molecular Properties

Compound Name(3Z,6Z,8E)-2-ethoxy-8-fluoroundeca-1,3,6,8,10-pentaen-4-amine
PubChem CID89143256
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name(3Z,6Z,8E)-2-ethoxy-8-fluoroundeca-1,3,6,8,10-pentaen-4-amine
SMILESC=C/C=C(F)\C=C/C/C(N)=C/C(=C)OCC
InChIInChI=1S/C13H18FNO/c1-4-7-12(14)8-6-9-13(15)10-11(3)16-5-2/h4,6-8,10H,1,3,5,9,15H2,2H3/b8-6-,12-7+,13-10-
InChIKeyYPKFQJSMELMPPR-CRULLPDXSA-N
XLogP3.36
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 53.36
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'}

Analyze (3Z,6Z,8E)-2-ethoxy-8-fluoroundeca-1,3,6,8,10-pentaen-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z,8E)-2-ethoxy-8-fluoroundeca-1,3,6,8,10-pentaen-4-amine?
The IUPAC name of (3Z,6Z,8E)-2-ethoxy-8-fluoroundeca-1,3,6,8,10-pentaen-4-amine (CID 89143256) is (3Z,6Z,8E)-2-ethoxy-8-fluoroundeca-1,3,6,8,10-pentaen-4-amine.
What is the SMILES notation for (3Z,6Z,8E)-2-ethoxy-8-fluoroundeca-1,3,6,8,10-pentaen-4-amine?
The canonical SMILES for (3Z,6Z,8E)-2-ethoxy-8-fluoroundeca-1,3,6,8,10-pentaen-4-amine is C=C/C=C(F)\C=C/C/C(N)=C/C(=C)OCC.
What is the InChIKey of (3Z,6Z,8E)-2-ethoxy-8-fluoroundeca-1,3,6,8,10-pentaen-4-amine?
The InChIKey is YPKFQJSMELMPPR-CRULLPDXSA-N. The full InChI is InChI=1S/C13H18FNO/c1-4-7-12(14)8-6-9-13(15)10-11(3)16-5-2/h4,6-8,10H,1,3,5,9,15H2,2H3/b8-6-,12-7+,13-10-.
What are the key properties of (3Z,6Z,8E)-2-ethoxy-8-fluoroundeca-1,3,6,8,10-pentaen-4-amine?
(3Z,6Z,8E)-2-ethoxy-8-fluoroundeca-1,3,6,8,10-pentaen-4-amine has a molecular weight of 223.29 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z,8E)-2-ethoxy-8-fluoroundeca-1,3,6,8,10-pentaen-4-amine is sourced from PubChem (CID 89143256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).