diethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium

C9H19F3NO+ — CID 138687372

IUPACdiethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium
SMILESCC[N+](C)(CC)CCOCC(F)(F)F
InChIInChI=1S/C9H19F3NO/c1-4-13(3,5-2)6-7-14-8-9(10,11)12/h4-8H2,1-3H3/q+1
InChIKeyDRASBJCPXZFSEU-UHFFFAOYSA-N
MW214.25 g/mol
LogP2.05
Rot. Bonds6

About diethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium

diethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium (PubChem CID 138687372) has the molecular formula C9H19F3NO+ and a molecular weight of 214.25 g/mol. Its IUPAC name is diethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium.

Molecular Properties

Compound Namediethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium
PubChem CID138687372
Molecular FormulaC9H19F3NO+
Molecular Weight214.25 g/mol
Exact Mass214.14
IUPAC Namediethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium
SMILESCC[N+](C)(CC)CCOCC(F)(F)F
InChIInChI=1S/C9H19F3NO/c1-4-13(3,5-2)6-7-14-8-9(10,11)12/h4-8H2,1-3H3/q+1
InChIKeyDRASBJCPXZFSEU-UHFFFAOYSA-N
XLogP2.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium?
The IUPAC name of diethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium (CID 138687372) is diethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium.
What is the SMILES notation for diethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium?
The canonical SMILES for diethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium is CC[N+](C)(CC)CCOCC(F)(F)F.
What is the InChIKey of diethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium?
The InChIKey is DRASBJCPXZFSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F3NO/c1-4-13(3,5-2)6-7-14-8-9(10,11)12/h4-8H2,1-3H3/q+1.
What are the key properties of diethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium?
diethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium has a molecular weight of 214.25 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[2-(2,2,2-trifluoroethoxy)ethyl]azanium is sourced from PubChem (CID 138687372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).