1-butyl-1-methylpyrrolidin-1-ium;2,2,2-trifluoroacetate

C11H20F3NO2 — CID 45029431

IUPAC1-butyl-1-methylpyrrolidin-1-ium;2,2,2-trifluoroacetate
SMILESCCCC[N+]1(C)CCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H20N.C2HF3O2/c1-3-4-7-10(2)8-5-6-9-10;3-2(4,5)1(6)7/h3-9H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyXHCDOFZBVYGCFK-UHFFFAOYSA-M
MW255.28 g/mol
LogP1.33
Rot. Bonds3

About 1-butyl-1-methylpyrrolidin-1-ium;2,2,2-trifluoroacetate

1-butyl-1-methylpyrrolidin-1-ium;2,2,2-trifluoroacetate (PubChem CID 45029431) has the molecular formula C11H20F3NO2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 1-butyl-1-methylpyrrolidin-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-butyl-1-methylpyrrolidin-1-ium;2,2,2-trifluoroacetate
PubChem CID45029431
Molecular FormulaC11H20F3NO2
Molecular Weight255.28 g/mol
Exact Mass255.14
IUPAC Name1-butyl-1-methylpyrrolidin-1-ium;2,2,2-trifluoroacetate
SMILESCCCC[N+]1(C)CCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H20N.C2HF3O2/c1-3-4-7-10(2)8-5-6-9-10;3-2(4,5)1(6)7/h3-9H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyXHCDOFZBVYGCFK-UHFFFAOYSA-M
XLogP1.33
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.33
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 1-butyl-1-methylpyrrolidin-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1-butyl-1-methylpyrrolidin-1-ium;2,2,2-trifluoroacetate (CID 45029431) is 1-butyl-1-methylpyrrolidin-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-butyl-1-methylpyrrolidin-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-butyl-1-methylpyrrolidin-1-ium;2,2,2-trifluoroacetate is CCCC[N+]1(C)CCCC1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-butyl-1-methylpyrrolidin-1-ium;2,2,2-trifluoroacetate?
The InChIKey is XHCDOFZBVYGCFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20N.C2HF3O2/c1-3-4-7-10(2)8-5-6-9-10;3-2(4,5)1(6)7/h3-9H2,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of 1-butyl-1-methylpyrrolidin-1-ium;2,2,2-trifluoroacetate?
1-butyl-1-methylpyrrolidin-1-ium;2,2,2-trifluoroacetate has a molecular weight of 255.28 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-methylpyrrolidin-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 45029431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).