(Z)-1-N-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-3-N-methylprop-1-ene-1,2,3-triamine

C13H23FN4 — CID 142263684

IUPAC(Z)-1-N-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-3-N-methylprop-1-ene-1,2,3-triamine
SMILESCCN/C=C/C=C(\C=C(/C)F)N/C=C(\N)CNC
InChIInChI=1S/C13H23FN4/c1-4-17-7-5-6-13(8-11(2)14)18-10-12(15)9-16-3/h5-8,10,16-18H,4,9,15H2,1-3H3/b7-5+,11-8+,12-10-,13-6+
InChIKeyKMEWLARNRWWMSH-FOBGGYJVSA-N
MW254.35 g/mol
LogP1.48
Rot. Bonds8

About (Z)-1-N-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-3-N-methylprop-1-ene-1,2,3-triamine

(Z)-1-N-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-3-N-methylprop-1-ene-1,2,3-triamine (PubChem CID 142263684) has the molecular formula C13H23FN4 and a molecular weight of 254.35 g/mol. Its IUPAC name is (Z)-1-N-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-3-N-methylprop-1-ene-1,2,3-triamine.

Molecular Properties

Compound Name(Z)-1-N-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-3-N-methylprop-1-ene-1,2,3-triamine
PubChem CID142263684
Molecular FormulaC13H23FN4
Molecular Weight254.35 g/mol
Exact Mass254.19
IUPAC Name(Z)-1-N-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-3-N-methylprop-1-ene-1,2,3-triamine
SMILESCCN/C=C/C=C(\C=C(/C)F)N/C=C(\N)CNC
InChIInChI=1S/C13H23FN4/c1-4-17-7-5-6-13(8-11(2)14)18-10-12(15)9-16-3/h5-8,10,16-18H,4,9,15H2,1-3H3/b7-5+,11-8+,12-10-,13-6+
InChIKeyKMEWLARNRWWMSH-FOBGGYJVSA-N
XLogP1.48
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-N-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-3-N-methylprop-1-ene-1,2,3-triamine?
The IUPAC name of (Z)-1-N-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-3-N-methylprop-1-ene-1,2,3-triamine (CID 142263684) is (Z)-1-N-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-3-N-methylprop-1-ene-1,2,3-triamine.
What is the SMILES notation for (Z)-1-N-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-3-N-methylprop-1-ene-1,2,3-triamine?
The canonical SMILES for (Z)-1-N-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-3-N-methylprop-1-ene-1,2,3-triamine is CCN/C=C/C=C(\C=C(/C)F)N/C=C(\N)CNC.
What is the InChIKey of (Z)-1-N-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-3-N-methylprop-1-ene-1,2,3-triamine?
The InChIKey is KMEWLARNRWWMSH-FOBGGYJVSA-N. The full InChI is InChI=1S/C13H23FN4/c1-4-17-7-5-6-13(8-11(2)14)18-10-12(15)9-16-3/h5-8,10,16-18H,4,9,15H2,1-3H3/b7-5+,11-8+,12-10-,13-6+.
What are the key properties of (Z)-1-N-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-3-N-methylprop-1-ene-1,2,3-triamine?
(Z)-1-N-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-3-N-methylprop-1-ene-1,2,3-triamine has a molecular weight of 254.35 g/mol, XLogP of 1.48, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N-[(1E,3E,5E)-1-(ethylamino)-6-fluorohepta-1,3,5-trien-4-yl]-3-N-methylprop-1-ene-1,2,3-triamine is sourced from PubChem (CID 142263684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).