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

C13H27F3NO+ — CID 159142538

IUPACfluoroform;1-(2-methylpropyl)-1-(propan-2-yloxymethyl)pyrrolidin-1-ium
SMILESCC(C)C[N+]1(COC(C)C)CCCC1.FC(F)F
InChIInChI=1S/C12H26NO.CHF3/c1-11(2)9-13(7-5-6-8-13)10-14-12(3)4;2-1(3)4/h11-12H,5-10H2,1-4H3;1H/q+1;
InChIKeyKIGOETWHVQKHPJ-UHFFFAOYSA-N
MW270.36 g/mol
LogP3.81
Rot. Bonds5

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

fluoroform;1-(2-methylpropyl)-1-(propan-2-yloxymethyl)pyrrolidin-1-ium (PubChem CID 159142538) has the molecular formula C13H27F3NO+ and a molecular weight of 270.36 g/mol. Its IUPAC name is fluoroform;1-(2-methylpropyl)-1-(propan-2-yloxymethyl)pyrrolidin-1-ium.

Molecular Properties

Compound Namefluoroform;1-(2-methylpropyl)-1-(propan-2-yloxymethyl)pyrrolidin-1-ium
PubChem CID159142538
Molecular FormulaC13H27F3NO+
Molecular Weight270.36 g/mol
Exact Mass270.20
IUPAC Namefluoroform;1-(2-methylpropyl)-1-(propan-2-yloxymethyl)pyrrolidin-1-ium
SMILESCC(C)C[N+]1(COC(C)C)CCCC1.FC(F)F
InChIInChI=1S/C12H26NO.CHF3/c1-11(2)9-13(7-5-6-8-13)10-14-12(3)4;2-1(3)4/h11-12H,5-10H2,1-4H3;1H/q+1;
InChIKeyKIGOETWHVQKHPJ-UHFFFAOYSA-N
XLogP3.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.81
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
1-(2-Methylpropyl)-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate
CID 66838671
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
3-Methyl-1-[3-(trifluoromethyl)oxiran-2-yl]pyrrolidine
CID 123221015
3,3-Difluoro-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidine
CID 138601828
1-[1-(1,1,2-Trifluoroethoxy)ethyl]pyrrolidine
CID 138687387
1-[1-(1,2,2-Trifluoroethoxy)ethyl]pyrrolidine
CID 138687390
1-Ethyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide
CID 140114921
1-Butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
CID 140114930
1-(Propan-2-yloxymethyl)-1-propylpyrrolidin-1-ium;trifluoro(trifluoromethyl)boranuide
CID 140114931

Frequently Asked Questions

What is the IUPAC name of fluoroform;1-(2-methylpropyl)-1-(propan-2-yloxymethyl)pyrrolidin-1-ium?
The IUPAC name of fluoroform;1-(2-methylpropyl)-1-(propan-2-yloxymethyl)pyrrolidin-1-ium (CID 159142538) is fluoroform;1-(2-methylpropyl)-1-(propan-2-yloxymethyl)pyrrolidin-1-ium.
What is the SMILES notation for fluoroform;1-(2-methylpropyl)-1-(propan-2-yloxymethyl)pyrrolidin-1-ium?
The canonical SMILES for fluoroform;1-(2-methylpropyl)-1-(propan-2-yloxymethyl)pyrrolidin-1-ium is CC(C)C[N+]1(COC(C)C)CCCC1.FC(F)F.
What is the InChIKey of fluoroform;1-(2-methylpropyl)-1-(propan-2-yloxymethyl)pyrrolidin-1-ium?
The InChIKey is KIGOETWHVQKHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26NO.CHF3/c1-11(2)9-13(7-5-6-8-13)10-14-12(3)4;2-1(3)4/h11-12H,5-10H2,1-4H3;1H/q+1;.
What are the key properties of fluoroform;1-(2-methylpropyl)-1-(propan-2-yloxymethyl)pyrrolidin-1-ium?
fluoroform;1-(2-methylpropyl)-1-(propan-2-yloxymethyl)pyrrolidin-1-ium has a molecular weight of 270.36 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for fluoroform;1-(2-methylpropyl)-1-(propan-2-yloxymethyl)pyrrolidin-1-ium is sourced from PubChem (CID 159142538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).