[(3,3-dimethyloxan-4-yl)amino]azanium;2,2,2-trifluoroacetate

C9H17F3N2O3 — CID 155074480

IUPAC[(3,3-dimethyloxan-4-yl)amino]azanium;2,2,2-trifluoroacetate
SMILESCC1(C)COCCC1N[NH3+].O=C([O-])C(F)(F)F
InChIInChI=1S/C7H16N2O.C2HF3O2/c1-7(2)5-10-4-3-6(7)9-8;3-2(4,5)1(6)7/h6,9H,3-5,8H2,1-2H3;(H,6,7)
InChIKeySEOZEZCLUHCDQH-UHFFFAOYSA-N
MW258.24 g/mol
LogP-1.15
Rot. Bonds1

About [(3,3-dimethyloxan-4-yl)amino]azanium;2,2,2-trifluoroacetate

[(3,3-dimethyloxan-4-yl)amino]azanium;2,2,2-trifluoroacetate (PubChem CID 155074480) has the molecular formula C9H17F3N2O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is [(3,3-dimethyloxan-4-yl)amino]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3,3-dimethyloxan-4-yl)amino]azanium;2,2,2-trifluoroacetate
PubChem CID155074480
Molecular FormulaC9H17F3N2O3
Molecular Weight258.24 g/mol
Exact Mass258.12
IUPAC Name[(3,3-dimethyloxan-4-yl)amino]azanium;2,2,2-trifluoroacetate
SMILESCC1(C)COCCC1N[NH3+].O=C([O-])C(F)(F)F
InChIInChI=1S/C7H16N2O.C2HF3O2/c1-7(2)5-10-4-3-6(7)9-8;3-2(4,5)1(6)7/h6,9H,3-5,8H2,1-2H3;(H,6,7)
InChIKeySEOZEZCLUHCDQH-UHFFFAOYSA-N
XLogP-1.15
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3,3-Dimethyloxan-4-yl)hydrazine;2,2,2-trifluoroacetic acid
CID 173881807
[4,4-Dimethyl-1-(2,2,2-trifluoroethoxy)pentan-3-yl]hydrazine
CID 103151461
[1-(2,2-Difluoroethoxy)-4,4-dimethylpentan-3-yl]hydrazine
CID 103151780

Frequently Asked Questions

What is the IUPAC name of [(3,3-dimethyloxan-4-yl)amino]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(3,3-dimethyloxan-4-yl)amino]azanium;2,2,2-trifluoroacetate (CID 155074480) is [(3,3-dimethyloxan-4-yl)amino]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(3,3-dimethyloxan-4-yl)amino]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(3,3-dimethyloxan-4-yl)amino]azanium;2,2,2-trifluoroacetate is CC1(C)COCCC1N[NH3+].O=C([O-])C(F)(F)F.
What is the InChIKey of [(3,3-dimethyloxan-4-yl)amino]azanium;2,2,2-trifluoroacetate?
The InChIKey is SEOZEZCLUHCDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O.C2HF3O2/c1-7(2)5-10-4-3-6(7)9-8;3-2(4,5)1(6)7/h6,9H,3-5,8H2,1-2H3;(H,6,7).
What are the key properties of [(3,3-dimethyloxan-4-yl)amino]azanium;2,2,2-trifluoroacetate?
[(3,3-dimethyloxan-4-yl)amino]azanium;2,2,2-trifluoroacetate has a molecular weight of 258.24 g/mol, XLogP of -1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,3-dimethyloxan-4-yl)amino]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 155074480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).