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

C7H13F3N+ — CID 67090553

IUPAC1-methyl-1-(1,1,2-trifluoroethyl)pyrrolidin-1-ium
SMILESC[N+]1(C(F)(F)CF)CCCC1
InChIInChI=1S/C7H13F3N/c1-11(4-2-3-5-11)7(9,10)6-8/h2-6H2,1H3/q+1
InChIKeyFBQILHXNAFEYKA-UHFFFAOYSA-N
MW168.18 g/mol
LogP1.79
Rot. Bonds2

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

1-methyl-1-(1,1,2-trifluoroethyl)pyrrolidin-1-ium (PubChem CID 67090553) has the molecular formula C7H13F3N+ and a molecular weight of 168.18 g/mol. Its IUPAC name is 1-methyl-1-(1,1,2-trifluoroethyl)pyrrolidin-1-ium.

Molecular Properties

Compound Name1-methyl-1-(1,1,2-trifluoroethyl)pyrrolidin-1-ium
PubChem CID67090553
Molecular FormulaC7H13F3N+
Molecular Weight168.18 g/mol
Exact Mass168.10
IUPAC Name1-methyl-1-(1,1,2-trifluoroethyl)pyrrolidin-1-ium
SMILESC[N+]1(C(F)(F)CF)CCCC1
InChIInChI=1S/C7H13F3N/c1-11(4-2-3-5-11)7(9,10)6-8/h2-6H2,1H3/q+1
InChIKeyFBQILHXNAFEYKA-UHFFFAOYSA-N
XLogP1.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.18
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(1,1,2-trifluoroethyl)pyrrolidin-1-ium?
The IUPAC name of 1-methyl-1-(1,1,2-trifluoroethyl)pyrrolidin-1-ium (CID 67090553) is 1-methyl-1-(1,1,2-trifluoroethyl)pyrrolidin-1-ium.
What is the SMILES notation for 1-methyl-1-(1,1,2-trifluoroethyl)pyrrolidin-1-ium?
The canonical SMILES for 1-methyl-1-(1,1,2-trifluoroethyl)pyrrolidin-1-ium is C[N+]1(C(F)(F)CF)CCCC1.
What is the InChIKey of 1-methyl-1-(1,1,2-trifluoroethyl)pyrrolidin-1-ium?
The InChIKey is FBQILHXNAFEYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3N/c1-11(4-2-3-5-11)7(9,10)6-8/h2-6H2,1H3/q+1.
What are the key properties of 1-methyl-1-(1,1,2-trifluoroethyl)pyrrolidin-1-ium?
1-methyl-1-(1,1,2-trifluoroethyl)pyrrolidin-1-ium has a molecular weight of 168.18 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(1,1,2-trifluoroethyl)pyrrolidin-1-ium is sourced from PubChem (CID 67090553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).