1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;fluoroform

C13H27F3NO+ — CID 161122342

IUPAC1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;fluoroform
SMILESCCCC[N+]1(COC(C)C)CCCC1.FC(F)F
InChIInChI=1S/C12H26NO.CHF3/c1-4-5-8-13(9-6-7-10-13)11-14-12(2)3;2-1(3)4/h12H,4-11H2,1-3H3;1H/q+1;
InChIKeyULCOPUVEEPDTKJ-UHFFFAOYSA-N
MW270.36 g/mol
LogP3.96
Rot. Bonds6

About 1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;fluoroform

1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;fluoroform (PubChem CID 161122342) has the molecular formula C13H27F3NO+ and a molecular weight of 270.36 g/mol. Its IUPAC name is 1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;fluoroform.

Molecular Properties

Compound Name1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;fluoroform
PubChem CID161122342
Molecular FormulaC13H27F3NO+
Molecular Weight270.36 g/mol
Exact Mass270.20
IUPAC Name1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;fluoroform
SMILESCCCC[N+]1(COC(C)C)CCCC1.FC(F)F
InChIInChI=1S/C12H26NO.CHF3/c1-4-5-8-13(9-6-7-10-13)11-14-12(2)3;2-1(3)4/h12H,4-11H2,1-3H3;1H/q+1;
InChIKeyULCOPUVEEPDTKJ-UHFFFAOYSA-N
XLogP3.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[Ethoxy(difluoro)methyl]pyrrolidine
CID 18721520
3-Fluoro-1-(3-propan-2-yloxypropyl)pyrrolidine
CID 20742857
3,3-Difluoro-1-(3-methoxypropyl)pyrrolidine
CID 21035011
3,3-Difluoro-1-(2-propan-2-yloxyethyl)pyrrolidine
CID 58140093
1-Methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate
CID 66838712
1-(Propan-2-yloxymethyl)-1-propylpyrrolidin-1-ium;2,2,2-trifluoroacetate
CID 66838734
1-Butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate
CID 66838781
1-Ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate
CID 66838794
1-(2,2-Difluoropropoxymethyl)pyrrolidine
CID 68196822
Fluoroform;1-methyl-1-(propoxymethyl)pyrrolidin-1-ium
CID 69491476
1-(Ethoxymethyl)-1-(2-methylpropyl)pyrrolidin-1-ium;fluoroform
CID 69491737
N-(2,2-difluoroethyl)-3-methoxy-N-methylbutan-1-amine
CID 90245806

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;fluoroform?
The IUPAC name of 1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;fluoroform (CID 161122342) is 1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;fluoroform.
What is the SMILES notation for 1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;fluoroform?
The canonical SMILES for 1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;fluoroform is CCCC[N+]1(COC(C)C)CCCC1.FC(F)F.
What is the InChIKey of 1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;fluoroform?
The InChIKey is ULCOPUVEEPDTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26NO.CHF3/c1-4-5-8-13(9-6-7-10-13)11-14-12(2)3;2-1(3)4/h12H,4-11H2,1-3H3;1H/q+1;.
What are the key properties of 1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;fluoroform?
1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;fluoroform has a molecular weight of 270.36 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;fluoroform is sourced from PubChem (CID 161122342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).