(1Z,3E,4Z)-3-(2-bromoprop-2-enylidene)-2-N-ethenyl-1-(4-fluorophenyl)-2-N-methylpenta-1,4-diene-1,2,5-triamine

C17H19BrFN3 — CID 87945965

IUPAC(1Z,3E,4Z)-3-(2-bromoprop-2-enylidene)-2-N-ethenyl-1-(4-fluorophenyl)-2-N-methylpenta-1,4-diene-1,2,5-triamine
SMILESC=CN(C)C(C(/C=C\N)=C\C(=C)Br)=C(\N)c1ccc(F)cc1
InChIInChI=1S/C17H19BrFN3/c1-4-22(3)17(14(9-10-20)11-12(2)18)16(21)13-5-7-15(19)8-6-13/h4-11H,1-2,20-21H2,3H3/b10-9+,14-11+,17-16-
InChIKeyDFXRVKSWFXRABH-PJLYBWNNSA-N
MW364.26 g/mol
LogP3.84
Rot. Bonds6

About (1Z,3E,4Z)-3-(2-bromoprop-2-enylidene)-2-N-ethenyl-1-(4-fluorophenyl)-2-N-methylpenta-1,4-diene-1,2,5-triamine

(1Z,3E,4Z)-3-(2-bromoprop-2-enylidene)-2-N-ethenyl-1-(4-fluorophenyl)-2-N-methylpenta-1,4-diene-1,2,5-triamine (PubChem CID 87945965) has the molecular formula C17H19BrFN3 and a molecular weight of 364.26 g/mol. Its IUPAC name is (1Z,3E,4Z)-3-(2-bromoprop-2-enylidene)-2-N-ethenyl-1-(4-fluorophenyl)-2-N-methylpenta-1,4-diene-1,2,5-triamine.

Molecular Properties

Compound Name(1Z,3E,4Z)-3-(2-bromoprop-2-enylidene)-2-N-ethenyl-1-(4-fluorophenyl)-2-N-methylpenta-1,4-diene-1,2,5-triamine
PubChem CID87945965
Molecular FormulaC17H19BrFN3
Molecular Weight364.26 g/mol
Exact Mass363.07
IUPAC Name(1Z,3E,4Z)-3-(2-bromoprop-2-enylidene)-2-N-ethenyl-1-(4-fluorophenyl)-2-N-methylpenta-1,4-diene-1,2,5-triamine
SMILESC=CN(C)C(C(/C=C\N)=C\C(=C)Br)=C(\N)c1ccc(F)cc1
InChIInChI=1S/C17H19BrFN3/c1-4-22(3)17(14(9-10-20)11-12(2)18)16(21)13-5-7-15(19)8-6-13/h4-11H,1-2,20-21H2,3H3/b10-9+,14-11+,17-16-
InChIKeyDFXRVKSWFXRABH-PJLYBWNNSA-N
XLogP3.84
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1Z,3E,4Z)-3-(2-bromoprop-2-enylidene)-2-N-ethenyl-1-(4-fluorophenyl)-2-N-methylpenta-1,4-diene-1,2,5-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E,4Z)-3-(2-bromoprop-2-enylidene)-2-N-ethenyl-1-(4-fluorophenyl)-2-N-methylpenta-1,4-diene-1,2,5-triamine?
The IUPAC name of (1Z,3E,4Z)-3-(2-bromoprop-2-enylidene)-2-N-ethenyl-1-(4-fluorophenyl)-2-N-methylpenta-1,4-diene-1,2,5-triamine (CID 87945965) is (1Z,3E,4Z)-3-(2-bromoprop-2-enylidene)-2-N-ethenyl-1-(4-fluorophenyl)-2-N-methylpenta-1,4-diene-1,2,5-triamine.
What is the SMILES notation for (1Z,3E,4Z)-3-(2-bromoprop-2-enylidene)-2-N-ethenyl-1-(4-fluorophenyl)-2-N-methylpenta-1,4-diene-1,2,5-triamine?
The canonical SMILES for (1Z,3E,4Z)-3-(2-bromoprop-2-enylidene)-2-N-ethenyl-1-(4-fluorophenyl)-2-N-methylpenta-1,4-diene-1,2,5-triamine is C=CN(C)C(C(/C=C\N)=C\C(=C)Br)=C(\N)c1ccc(F)cc1.
What is the InChIKey of (1Z,3E,4Z)-3-(2-bromoprop-2-enylidene)-2-N-ethenyl-1-(4-fluorophenyl)-2-N-methylpenta-1,4-diene-1,2,5-triamine?
The InChIKey is DFXRVKSWFXRABH-PJLYBWNNSA-N. The full InChI is InChI=1S/C17H19BrFN3/c1-4-22(3)17(14(9-10-20)11-12(2)18)16(21)13-5-7-15(19)8-6-13/h4-11H,1-2,20-21H2,3H3/b10-9+,14-11+,17-16-.
What are the key properties of (1Z,3E,4Z)-3-(2-bromoprop-2-enylidene)-2-N-ethenyl-1-(4-fluorophenyl)-2-N-methylpenta-1,4-diene-1,2,5-triamine?
(1Z,3E,4Z)-3-(2-bromoprop-2-enylidene)-2-N-ethenyl-1-(4-fluorophenyl)-2-N-methylpenta-1,4-diene-1,2,5-triamine has a molecular weight of 364.26 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E,4Z)-3-(2-bromoprop-2-enylidene)-2-N-ethenyl-1-(4-fluorophenyl)-2-N-methylpenta-1,4-diene-1,2,5-triamine is sourced from PubChem (CID 87945965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).