[3-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]-2-hydroxypropyl]-trimethylazanium

C12H24FN2O+ — CID 22960027

IUPAC[3-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]-2-hydroxypropyl]-trimethylazanium
SMILESC=C1CN(CC(O)C[N+](C)(C)C)CC1CF
InChIInChI=1S/C12H24FN2O/c1-10-6-14(7-11(10)5-13)8-12(16)9-15(2,3)4/h11-12,16H,1,5-9H2,2-4H3/q+1
InChIKeyMJRNQCPYYIIRJU-UHFFFAOYSA-N
MW231.33 g/mol
LogP0.51
Rot. Bonds5

About [3-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]-2-hydroxypropyl]-trimethylazanium

[3-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]-2-hydroxypropyl]-trimethylazanium (PubChem CID 22960027) has the molecular formula C12H24FN2O+ and a molecular weight of 231.33 g/mol. Its IUPAC name is [3-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]-2-hydroxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]-2-hydroxypropyl]-trimethylazanium
PubChem CID22960027
Molecular FormulaC12H24FN2O+
Molecular Weight231.33 g/mol
Exact Mass231.19
IUPAC Name[3-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]-2-hydroxypropyl]-trimethylazanium
SMILESC=C1CN(CC(O)C[N+](C)(C)C)CC1CF
InChIInChI=1S/C12H24FN2O/c1-10-6-14(7-11(10)5-13)8-12(16)9-15(2,3)4/h11-12,16H,1,5-9H2,2-4H3/q+1
InChIKeyMJRNQCPYYIIRJU-UHFFFAOYSA-N
XLogP0.51
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.33
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]-2-hydroxypropyl]-trimethylazanium?
The IUPAC name of [3-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]-2-hydroxypropyl]-trimethylazanium (CID 22960027) is [3-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]-2-hydroxypropyl]-trimethylazanium.
What is the SMILES notation for [3-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]-2-hydroxypropyl]-trimethylazanium?
The canonical SMILES for [3-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]-2-hydroxypropyl]-trimethylazanium is C=C1CN(CC(O)C[N+](C)(C)C)CC1CF.
What is the InChIKey of [3-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]-2-hydroxypropyl]-trimethylazanium?
The InChIKey is MJRNQCPYYIIRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24FN2O/c1-10-6-14(7-11(10)5-13)8-12(16)9-15(2,3)4/h11-12,16H,1,5-9H2,2-4H3/q+1.
What are the key properties of [3-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]-2-hydroxypropyl]-trimethylazanium?
[3-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]-2-hydroxypropyl]-trimethylazanium has a molecular weight of 231.33 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(fluoromethyl)-4-methylidenepyrrolidin-1-yl]-2-hydroxypropyl]-trimethylazanium is sourced from PubChem (CID 22960027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).