ethyl-dimethyl-propylazanium;2,2,2-trifluoroacetate

C9H18F3NO2 — CID 22062392

IUPACethyl-dimethyl-propylazanium;2,2,2-trifluoroacetate
SMILESCCC[N+](C)(C)CC.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H18N.C2HF3O2/c1-5-7-8(3,4)6-2;3-2(4,5)1(6)7/h5-7H2,1-4H3;(H,6,7)/q+1;/p-1
InChIKeyZTMHWZXKXBNXHW-UHFFFAOYSA-M
MW229.24 g/mol
LogP0.79
Rot. Bonds3

About ethyl-dimethyl-propylazanium;2,2,2-trifluoroacetate

ethyl-dimethyl-propylazanium;2,2,2-trifluoroacetate (PubChem CID 22062392) has the molecular formula C9H18F3NO2 and a molecular weight of 229.24 g/mol. Its IUPAC name is ethyl-dimethyl-propylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameethyl-dimethyl-propylazanium;2,2,2-trifluoroacetate
PubChem CID22062392
Molecular FormulaC9H18F3NO2
Molecular Weight229.24 g/mol
Exact Mass229.13
IUPAC Nameethyl-dimethyl-propylazanium;2,2,2-trifluoroacetate
SMILESCCC[N+](C)(C)CC.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H18N.C2HF3O2/c1-5-7-8(3,4)6-2;3-2(4,5)1(6)7/h5-7H2,1-4H3;(H,6,7)/q+1;/p-1
InChIKeyZTMHWZXKXBNXHW-UHFFFAOYSA-M
XLogP0.79
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-propylazanium;2,2,2-trifluoroacetate?
The IUPAC name of ethyl-dimethyl-propylazanium;2,2,2-trifluoroacetate (CID 22062392) is ethyl-dimethyl-propylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for ethyl-dimethyl-propylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for ethyl-dimethyl-propylazanium;2,2,2-trifluoroacetate is CCC[N+](C)(C)CC.O=C([O-])C(F)(F)F.
What is the InChIKey of ethyl-dimethyl-propylazanium;2,2,2-trifluoroacetate?
The InChIKey is ZTMHWZXKXBNXHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H18N.C2HF3O2/c1-5-7-8(3,4)6-2;3-2(4,5)1(6)7/h5-7H2,1-4H3;(H,6,7)/q+1;/p-1.
What are the key properties of ethyl-dimethyl-propylazanium;2,2,2-trifluoroacetate?
ethyl-dimethyl-propylazanium;2,2,2-trifluoroacetate has a molecular weight of 229.24 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-propylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 22062392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).