methylidene-propa-1,2-dienyl-[[(6,6,6-trifluoro-4-methylhexa-1,3-dienyl)amino]methyl]azanium

C12H16F3N2+ — CID 123272404

IUPACmethylidene-propa-1,2-dienyl-[[(6,6,6-trifluoro-4-methylhexa-1,3-dienyl)amino]methyl]azanium
SMILESC=C=C[N+](=C)CNC=CC=C(C)CC(F)(F)F
InChIInChI=1S/C12H16F3N2/c1-4-8-17(3)10-16-7-5-6-11(2)9-12(13,14)15/h5-8,16H,1,3,9-10H2,2H3/q+1
InChIKeyHQBNZQGDGQTEPG-UHFFFAOYSA-N
MW245.27 g/mol
LogP2.96
Rot. Bonds6

About methylidene-propa-1,2-dienyl-[[(6,6,6-trifluoro-4-methylhexa-1,3-dienyl)amino]methyl]azanium

methylidene-propa-1,2-dienyl-[[(6,6,6-trifluoro-4-methylhexa-1,3-dienyl)amino]methyl]azanium (PubChem CID 123272404) has the molecular formula C12H16F3N2+ and a molecular weight of 245.27 g/mol. Its IUPAC name is methylidene-propa-1,2-dienyl-[[(6,6,6-trifluoro-4-methylhexa-1,3-dienyl)amino]methyl]azanium.

Molecular Properties

Compound Namemethylidene-propa-1,2-dienyl-[[(6,6,6-trifluoro-4-methylhexa-1,3-dienyl)amino]methyl]azanium
PubChem CID123272404
Molecular FormulaC12H16F3N2+
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Namemethylidene-propa-1,2-dienyl-[[(6,6,6-trifluoro-4-methylhexa-1,3-dienyl)amino]methyl]azanium
SMILESC=C=C[N+](=C)CNC=CC=C(C)CC(F)(F)F
InChIInChI=1S/C12H16F3N2/c1-4-8-17(3)10-16-7-5-6-11(2)9-12(13,14)15/h5-8,16H,1,3,9-10H2,2H3/q+1
InChIKeyHQBNZQGDGQTEPG-UHFFFAOYSA-N
XLogP2.96
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methylidene-propa-1,2-dienyl-[[(6,6,6-trifluoro-4-methylhexa-1,3-dienyl)amino]methyl]azanium with MolForge

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Related Compounds

ethane;(1Z,3Z)-3-methyl-1-(methylideneamino)-N-(2,2,2-trifluoroethyl)penta-1,3-dien-1-amine
CID 142501226
3-methyl-5-(trifluoromethyl)-1H-azepin-2-amine
CID 155471569
(1E,3Z)-N-ethyl-1-(methylideneamino)-2-(trifluoromethyl)penta-1,3-dien-1-amine
CID 142990915

Frequently Asked Questions

What is the IUPAC name of methylidene-propa-1,2-dienyl-[[(6,6,6-trifluoro-4-methylhexa-1,3-dienyl)amino]methyl]azanium?
The IUPAC name of methylidene-propa-1,2-dienyl-[[(6,6,6-trifluoro-4-methylhexa-1,3-dienyl)amino]methyl]azanium (CID 123272404) is methylidene-propa-1,2-dienyl-[[(6,6,6-trifluoro-4-methylhexa-1,3-dienyl)amino]methyl]azanium.
What is the SMILES notation for methylidene-propa-1,2-dienyl-[[(6,6,6-trifluoro-4-methylhexa-1,3-dienyl)amino]methyl]azanium?
The canonical SMILES for methylidene-propa-1,2-dienyl-[[(6,6,6-trifluoro-4-methylhexa-1,3-dienyl)amino]methyl]azanium is C=C=C[N+](=C)CNC=CC=C(C)CC(F)(F)F.
What is the InChIKey of methylidene-propa-1,2-dienyl-[[(6,6,6-trifluoro-4-methylhexa-1,3-dienyl)amino]methyl]azanium?
The InChIKey is HQBNZQGDGQTEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N2/c1-4-8-17(3)10-16-7-5-6-11(2)9-12(13,14)15/h5-8,16H,1,3,9-10H2,2H3/q+1.
What are the key properties of methylidene-propa-1,2-dienyl-[[(6,6,6-trifluoro-4-methylhexa-1,3-dienyl)amino]methyl]azanium?
methylidene-propa-1,2-dienyl-[[(6,6,6-trifluoro-4-methylhexa-1,3-dienyl)amino]methyl]azanium has a molecular weight of 245.27 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methylidene-propa-1,2-dienyl-[[(6,6,6-trifluoro-4-methylhexa-1,3-dienyl)amino]methyl]azanium is sourced from PubChem (CID 123272404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).