(3E,4Z)-N-butyl-3-ethylidene-6-fluorohepta-1,4,6-trien-2-amine

C13H20FN — CID 142066618

IUPAC(3E,4Z)-N-butyl-3-ethylidene-6-fluorohepta-1,4,6-trien-2-amine
SMILESC=C(F)/C=C\C(=C/C)C(=C)NCCCC
InChIInChI=1S/C13H20FN/c1-5-7-10-15-12(4)13(6-2)9-8-11(3)14/h6,8-9,15H,3-5,7,10H2,1-2H3/b9-8-,13-6+
InChIKeyDZNDYNONPWSLMI-GFBXJKNCSA-N
MW209.31 g/mol
LogP3.88
Rot. Bonds7

About (3E,4Z)-N-butyl-3-ethylidene-6-fluorohepta-1,4,6-trien-2-amine

(3E,4Z)-N-butyl-3-ethylidene-6-fluorohepta-1,4,6-trien-2-amine (PubChem CID 142066618) has the molecular formula C13H20FN and a molecular weight of 209.31 g/mol. Its IUPAC name is (3E,4Z)-N-butyl-3-ethylidene-6-fluorohepta-1,4,6-trien-2-amine.

Molecular Properties

Compound Name(3E,4Z)-N-butyl-3-ethylidene-6-fluorohepta-1,4,6-trien-2-amine
PubChem CID142066618
Molecular FormulaC13H20FN
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC Name(3E,4Z)-N-butyl-3-ethylidene-6-fluorohepta-1,4,6-trien-2-amine
SMILESC=C(F)/C=C\C(=C/C)C(=C)NCCCC
InChIInChI=1S/C13H20FN/c1-5-7-10-15-12(4)13(6-2)9-8-11(3)14/h6,8-9,15H,3-5,7,10H2,1-2H3/b9-8-,13-6+
InChIKeyDZNDYNONPWSLMI-GFBXJKNCSA-N
XLogP3.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,4Z)-N-butyl-3-ethylidene-6-fluorohepta-1,4,6-trien-2-amine?
The IUPAC name of (3E,4Z)-N-butyl-3-ethylidene-6-fluorohepta-1,4,6-trien-2-amine (CID 142066618) is (3E,4Z)-N-butyl-3-ethylidene-6-fluorohepta-1,4,6-trien-2-amine.
What is the SMILES notation for (3E,4Z)-N-butyl-3-ethylidene-6-fluorohepta-1,4,6-trien-2-amine?
The canonical SMILES for (3E,4Z)-N-butyl-3-ethylidene-6-fluorohepta-1,4,6-trien-2-amine is C=C(F)/C=C\C(=C/C)C(=C)NCCCC.
What is the InChIKey of (3E,4Z)-N-butyl-3-ethylidene-6-fluorohepta-1,4,6-trien-2-amine?
The InChIKey is DZNDYNONPWSLMI-GFBXJKNCSA-N. The full InChI is InChI=1S/C13H20FN/c1-5-7-10-15-12(4)13(6-2)9-8-11(3)14/h6,8-9,15H,3-5,7,10H2,1-2H3/b9-8-,13-6+.
What are the key properties of (3E,4Z)-N-butyl-3-ethylidene-6-fluorohepta-1,4,6-trien-2-amine?
(3E,4Z)-N-butyl-3-ethylidene-6-fluorohepta-1,4,6-trien-2-amine has a molecular weight of 209.31 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z)-N-butyl-3-ethylidene-6-fluorohepta-1,4,6-trien-2-amine is sourced from PubChem (CID 142066618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).