1,2-dimethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-1-ium

C8H15F3N+ — CID 67090065

IUPAC1,2-dimethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-1-ium
SMILESCC1CCC[N+]1(C)CC(F)(F)F
InChIInChI=1S/C8H15F3N/c1-7-4-3-5-12(7,2)6-8(9,10)11/h7H,3-6H2,1-2H3/q+1
InChIKeyRLKQFAQTBHMDKD-UHFFFAOYSA-N
MW182.21 g/mol
LogP2.18
Rot. Bonds1

About 1,2-dimethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-1-ium

1,2-dimethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-1-ium (PubChem CID 67090065) has the molecular formula C8H15F3N+ and a molecular weight of 182.21 g/mol. Its IUPAC name is 1,2-dimethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-1-ium.

Molecular Properties

Compound Name1,2-dimethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-1-ium
PubChem CID67090065
Molecular FormulaC8H15F3N+
Molecular Weight182.21 g/mol
Exact Mass182.12
IUPAC Name1,2-dimethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-1-ium
SMILESCC1CCC[N+]1(C)CC(F)(F)F
InChIInChI=1S/C8H15F3N/c1-7-4-3-5-12(7,2)6-8(9,10)11/h7H,3-6H2,1-2H3/q+1
InChIKeyRLKQFAQTBHMDKD-UHFFFAOYSA-N
XLogP2.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.21
LogP ≤ 52.18
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 1,2-dimethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-1-ium?
The IUPAC name of 1,2-dimethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-1-ium (CID 67090065) is 1,2-dimethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-1-ium.
What is the SMILES notation for 1,2-dimethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-1-ium?
The canonical SMILES for 1,2-dimethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-1-ium is CC1CCC[N+]1(C)CC(F)(F)F.
What is the InChIKey of 1,2-dimethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-1-ium?
The InChIKey is RLKQFAQTBHMDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N/c1-7-4-3-5-12(7,2)6-8(9,10)11/h7H,3-6H2,1-2H3/q+1.
What are the key properties of 1,2-dimethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-1-ium?
1,2-dimethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-1-ium has a molecular weight of 182.21 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-1-ium is sourced from PubChem (CID 67090065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).