triethyl-[2-hydroxy-3-(2,2,3-trifluorobutoxy)propyl]azanium

C13H27F3NO2+ — CID 89116431

IUPACtriethyl-[2-hydroxy-3-(2,2,3-trifluorobutoxy)propyl]azanium
SMILESCC[N+](CC)(CC)CC(O)COCC(F)(F)C(C)F
InChIInChI=1S/C13H27F3NO2/c1-5-17(6-2,7-3)8-12(18)9-19-10-13(15,16)11(4)14/h11-12,18H,5-10H2,1-4H3/q+1
InChIKeyVABGUDJMHGWBCL-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.23
Rot. Bonds10

About triethyl-[2-hydroxy-3-(2,2,3-trifluorobutoxy)propyl]azanium

triethyl-[2-hydroxy-3-(2,2,3-trifluorobutoxy)propyl]azanium (PubChem CID 89116431) has the molecular formula C13H27F3NO2+ and a molecular weight of 286.36 g/mol. Its IUPAC name is triethyl-[2-hydroxy-3-(2,2,3-trifluorobutoxy)propyl]azanium.

Molecular Properties

Compound Nametriethyl-[2-hydroxy-3-(2,2,3-trifluorobutoxy)propyl]azanium
PubChem CID89116431
Molecular FormulaC13H27F3NO2+
Molecular Weight286.36 g/mol
Exact Mass286.20
IUPAC Nametriethyl-[2-hydroxy-3-(2,2,3-trifluorobutoxy)propyl]azanium
SMILESCC[N+](CC)(CC)CC(O)COCC(F)(F)C(C)F
InChIInChI=1S/C13H27F3NO2/c1-5-17(6-2,7-3)8-12(18)9-19-10-13(15,16)11(4)14/h11-12,18H,5-10H2,1-4H3/q+1
InChIKeyVABGUDJMHGWBCL-UHFFFAOYSA-N
XLogP2.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
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 triethyl-[2-hydroxy-3-(2,2,3-trifluorobutoxy)propyl]azanium?
The IUPAC name of triethyl-[2-hydroxy-3-(2,2,3-trifluorobutoxy)propyl]azanium (CID 89116431) is triethyl-[2-hydroxy-3-(2,2,3-trifluorobutoxy)propyl]azanium.
What is the SMILES notation for triethyl-[2-hydroxy-3-(2,2,3-trifluorobutoxy)propyl]azanium?
The canonical SMILES for triethyl-[2-hydroxy-3-(2,2,3-trifluorobutoxy)propyl]azanium is CC[N+](CC)(CC)CC(O)COCC(F)(F)C(C)F.
What is the InChIKey of triethyl-[2-hydroxy-3-(2,2,3-trifluorobutoxy)propyl]azanium?
The InChIKey is VABGUDJMHGWBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27F3NO2/c1-5-17(6-2,7-3)8-12(18)9-19-10-13(15,16)11(4)14/h11-12,18H,5-10H2,1-4H3/q+1.
What are the key properties of triethyl-[2-hydroxy-3-(2,2,3-trifluorobutoxy)propyl]azanium?
triethyl-[2-hydroxy-3-(2,2,3-trifluorobutoxy)propyl]azanium has a molecular weight of 286.36 g/mol, XLogP of 2.23, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[2-hydroxy-3-(2,2,3-trifluorobutoxy)propyl]azanium is sourced from PubChem (CID 89116431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).