3-(3,4-difluorophenyl)-1-methyl-1-oxidopyrrolidin-1-ium

C11H13F2NO — CID 87297104

IUPAC3-(3,4-difluorophenyl)-1-methyl-1-oxidopyrrolidin-1-ium
SMILESC[N+]1([O-])CCC(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C11H13F2NO/c1-14(15)5-4-9(7-14)8-2-3-10(12)11(13)6-8/h2-3,6,9H,4-5,7H2,1H3
InChIKeyYCSKANWUGKJYLM-UHFFFAOYSA-N
MW213.23 g/mol
LogP2.40
Rot. Bonds1

About 3-(3,4-difluorophenyl)-1-methyl-1-oxidopyrrolidin-1-ium

3-(3,4-difluorophenyl)-1-methyl-1-oxidopyrrolidin-1-ium (PubChem CID 87297104) has the molecular formula C11H13F2NO and a molecular weight of 213.23 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1-methyl-1-oxidopyrrolidin-1-ium.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-1-methyl-1-oxidopyrrolidin-1-ium
PubChem CID87297104
Molecular FormulaC11H13F2NO
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name3-(3,4-difluorophenyl)-1-methyl-1-oxidopyrrolidin-1-ium
SMILESC[N+]1([O-])CCC(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C11H13F2NO/c1-14(15)5-4-9(7-14)8-2-3-10(12)11(13)6-8/h2-3,6,9H,4-5,7H2,1H3
InChIKeyYCSKANWUGKJYLM-UHFFFAOYSA-N
XLogP2.40
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 52.40
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

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CID 20677031
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CID 19387615
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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1-methyl-1-oxidopyrrolidin-1-ium?
The IUPAC name of 3-(3,4-difluorophenyl)-1-methyl-1-oxidopyrrolidin-1-ium (CID 87297104) is 3-(3,4-difluorophenyl)-1-methyl-1-oxidopyrrolidin-1-ium.
What is the SMILES notation for 3-(3,4-difluorophenyl)-1-methyl-1-oxidopyrrolidin-1-ium?
The canonical SMILES for 3-(3,4-difluorophenyl)-1-methyl-1-oxidopyrrolidin-1-ium is C[N+]1([O-])CCC(c2ccc(F)c(F)c2)C1.
What is the InChIKey of 3-(3,4-difluorophenyl)-1-methyl-1-oxidopyrrolidin-1-ium?
The InChIKey is YCSKANWUGKJYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO/c1-14(15)5-4-9(7-14)8-2-3-10(12)11(13)6-8/h2-3,6,9H,4-5,7H2,1H3.
What are the key properties of 3-(3,4-difluorophenyl)-1-methyl-1-oxidopyrrolidin-1-ium?
3-(3,4-difluorophenyl)-1-methyl-1-oxidopyrrolidin-1-ium has a molecular weight of 213.23 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-1-methyl-1-oxidopyrrolidin-1-ium is sourced from PubChem (CID 87297104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).