ethyl-phenyl-[4-(2,2,2-trifluoroethylazaniumyl)butyl]azanium

C14H23F3N2+2 — CID 23252439

IUPACethyl-phenyl-[4-(2,2,2-trifluoroethylazaniumyl)butyl]azanium
SMILESCC[NH+](CCCC[NH2+]CC(F)(F)F)c1ccccc1
InChIInChI=1S/C14H21F3N2/c1-2-19(13-8-4-3-5-9-13)11-7-6-10-18-12-14(15,16)17/h3-5,8-9,18H,2,6-7,10-12H2,1H3/p+2
InChIKeyHYXZDWRJFOZUNN-UHFFFAOYSA-P
MW276.35 g/mol
LogP1.13
Rot. Bonds8

About ethyl-phenyl-[4-(2,2,2-trifluoroethylazaniumyl)butyl]azanium

ethyl-phenyl-[4-(2,2,2-trifluoroethylazaniumyl)butyl]azanium (PubChem CID 23252439) has the molecular formula C14H23F3N2+2 and a molecular weight of 276.35 g/mol. Its IUPAC name is ethyl-phenyl-[4-(2,2,2-trifluoroethylazaniumyl)butyl]azanium.

Molecular Properties

Compound Nameethyl-phenyl-[4-(2,2,2-trifluoroethylazaniumyl)butyl]azanium
PubChem CID23252439
Molecular FormulaC14H23F3N2+2
Molecular Weight276.35 g/mol
Exact Mass276.18
IUPAC Nameethyl-phenyl-[4-(2,2,2-trifluoroethylazaniumyl)butyl]azanium
SMILESCC[NH+](CCCC[NH2+]CC(F)(F)F)c1ccccc1
InChIInChI=1S/C14H21F3N2/c1-2-19(13-8-4-3-5-9-13)11-7-6-10-18-12-14(15,16)17/h3-5,8-9,18H,2,6-7,10-12H2,1H3/p+2
InChIKeyHYXZDWRJFOZUNN-UHFFFAOYSA-P
XLogP1.13
TPSA21.05 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 158269719
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octadecyl(diphenyl)azanium
CID 102343449
ethyl-(2-methylpentyl)-phenylazanium
CID 23123245
1-(trifluoromethoxy)propylbenzene
CID 174717015
1,3-ditert-butylbenzene;dibutyl(phenyl)azanium;[2,6-di(propan-2-yl)phenyl]azanium
CID 159012165
2-(benzylazaniumyl)ethyl-diethylazanium
CID 6993599
octadecyl(2-phenylethyl)azanium chloride
CID 21249615
2,2-diphenylethyl(pentyl)azanium chloride
CID 70520335
benzyl(butyl)azanium fluoride
CID 161148971
methane;propane;toluene;1,1,1-trifluoropropane
CID 157453698

Frequently Asked Questions

What is the IUPAC name of ethyl-phenyl-[4-(2,2,2-trifluoroethylazaniumyl)butyl]azanium?
The IUPAC name of ethyl-phenyl-[4-(2,2,2-trifluoroethylazaniumyl)butyl]azanium (CID 23252439) is ethyl-phenyl-[4-(2,2,2-trifluoroethylazaniumyl)butyl]azanium.
What is the SMILES notation for ethyl-phenyl-[4-(2,2,2-trifluoroethylazaniumyl)butyl]azanium?
The canonical SMILES for ethyl-phenyl-[4-(2,2,2-trifluoroethylazaniumyl)butyl]azanium is CC[NH+](CCCC[NH2+]CC(F)(F)F)c1ccccc1.
What is the InChIKey of ethyl-phenyl-[4-(2,2,2-trifluoroethylazaniumyl)butyl]azanium?
The InChIKey is HYXZDWRJFOZUNN-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H21F3N2/c1-2-19(13-8-4-3-5-9-13)11-7-6-10-18-12-14(15,16)17/h3-5,8-9,18H,2,6-7,10-12H2,1H3/p+2.
What are the key properties of ethyl-phenyl-[4-(2,2,2-trifluoroethylazaniumyl)butyl]azanium?
ethyl-phenyl-[4-(2,2,2-trifluoroethylazaniumyl)butyl]azanium has a molecular weight of 276.35 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-phenyl-[4-(2,2,2-trifluoroethylazaniumyl)butyl]azanium is sourced from PubChem (CID 23252439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).