3,3-dimethylbutyl-dimethyl-(2,2,2-trifluoroethyl)azanium

C10H21F3N+ — CID 118328091

IUPAC3,3-dimethylbutyl-dimethyl-(2,2,2-trifluoroethyl)azanium
SMILESCC(C)(C)CC[N+](C)(C)CC(F)(F)F
InChIInChI=1S/C10H21F3N/c1-9(2,3)6-7-14(4,5)8-10(11,12)13/h6-8H2,1-5H3/q+1
InChIKeyWCWZBPIMXWLUIS-UHFFFAOYSA-N
MW212.28 g/mol
LogP3.06
Rot. Bonds3

About 3,3-dimethylbutyl-dimethyl-(2,2,2-trifluoroethyl)azanium

3,3-dimethylbutyl-dimethyl-(2,2,2-trifluoroethyl)azanium (PubChem CID 118328091) has the molecular formula C10H21F3N+ and a molecular weight of 212.28 g/mol. Its IUPAC name is 3,3-dimethylbutyl-dimethyl-(2,2,2-trifluoroethyl)azanium.

Molecular Properties

Compound Name3,3-dimethylbutyl-dimethyl-(2,2,2-trifluoroethyl)azanium
PubChem CID118328091
Molecular FormulaC10H21F3N+
Molecular Weight212.28 g/mol
Exact Mass212.16
IUPAC Name3,3-dimethylbutyl-dimethyl-(2,2,2-trifluoroethyl)azanium
SMILESCC(C)(C)CC[N+](C)(C)CC(F)(F)F
InChIInChI=1S/C10H21F3N/c1-9(2,3)6-7-14(4,5)8-10(11,12)13/h6-8H2,1-5H3/q+1
InChIKeyWCWZBPIMXWLUIS-UHFFFAOYSA-N
XLogP3.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 3,3-dimethylbutyl-dimethyl-(2,2,2-trifluoroethyl)azanium?
The IUPAC name of 3,3-dimethylbutyl-dimethyl-(2,2,2-trifluoroethyl)azanium (CID 118328091) is 3,3-dimethylbutyl-dimethyl-(2,2,2-trifluoroethyl)azanium.
What is the SMILES notation for 3,3-dimethylbutyl-dimethyl-(2,2,2-trifluoroethyl)azanium?
The canonical SMILES for 3,3-dimethylbutyl-dimethyl-(2,2,2-trifluoroethyl)azanium is CC(C)(C)CC[N+](C)(C)CC(F)(F)F.
What is the InChIKey of 3,3-dimethylbutyl-dimethyl-(2,2,2-trifluoroethyl)azanium?
The InChIKey is WCWZBPIMXWLUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21F3N/c1-9(2,3)6-7-14(4,5)8-10(11,12)13/h6-8H2,1-5H3/q+1.
What are the key properties of 3,3-dimethylbutyl-dimethyl-(2,2,2-trifluoroethyl)azanium?
3,3-dimethylbutyl-dimethyl-(2,2,2-trifluoroethyl)azanium has a molecular weight of 212.28 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl-dimethyl-(2,2,2-trifluoroethyl)azanium is sourced from PubChem (CID 118328091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).