3-(3-chloro-5-fluorophenyl)-1-ethyl-1-oxidopyrrolidin-1-ium-3-ol

C12H15ClFNO2 — CID 86643427

IUPAC3-(3-chloro-5-fluorophenyl)-1-ethyl-1-oxidopyrrolidin-1-ium-3-ol
SMILESCC[N+]1([O-])CCC(O)(c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C12H15ClFNO2/c1-2-15(17)4-3-12(16,8-15)9-5-10(13)7-11(14)6-9/h5-7,16H,2-4,8H2,1H3
InChIKeyFWAUUOWWCZPBEW-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.40
Rot. Bonds2

About 3-(3-chloro-5-fluorophenyl)-1-ethyl-1-oxidopyrrolidin-1-ium-3-ol

3-(3-chloro-5-fluorophenyl)-1-ethyl-1-oxidopyrrolidin-1-ium-3-ol (PubChem CID 86643427) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is 3-(3-chloro-5-fluorophenyl)-1-ethyl-1-oxidopyrrolidin-1-ium-3-ol.

Molecular Properties

Compound Name3-(3-chloro-5-fluorophenyl)-1-ethyl-1-oxidopyrrolidin-1-ium-3-ol
PubChem CID86643427
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name3-(3-chloro-5-fluorophenyl)-1-ethyl-1-oxidopyrrolidin-1-ium-3-ol
SMILESCC[N+]1([O-])CCC(O)(c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C12H15ClFNO2/c1-2-15(17)4-3-12(16,8-15)9-5-10(13)7-11(14)6-9/h5-7,16H,2-4,8H2,1H3
InChIKeyFWAUUOWWCZPBEW-UHFFFAOYSA-N
XLogP2.40
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(3-chloro-5-fluorophenyl)-1-ethyl-1-oxidopyrrolidin-1-ium-3-ol?
The IUPAC name of 3-(3-chloro-5-fluorophenyl)-1-ethyl-1-oxidopyrrolidin-1-ium-3-ol (CID 86643427) is 3-(3-chloro-5-fluorophenyl)-1-ethyl-1-oxidopyrrolidin-1-ium-3-ol.
What is the SMILES notation for 3-(3-chloro-5-fluorophenyl)-1-ethyl-1-oxidopyrrolidin-1-ium-3-ol?
The canonical SMILES for 3-(3-chloro-5-fluorophenyl)-1-ethyl-1-oxidopyrrolidin-1-ium-3-ol is CC[N+]1([O-])CCC(O)(c2cc(F)cc(Cl)c2)C1.
What is the InChIKey of 3-(3-chloro-5-fluorophenyl)-1-ethyl-1-oxidopyrrolidin-1-ium-3-ol?
The InChIKey is FWAUUOWWCZPBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-2-15(17)4-3-12(16,8-15)9-5-10(13)7-11(14)6-9/h5-7,16H,2-4,8H2,1H3.
What are the key properties of 3-(3-chloro-5-fluorophenyl)-1-ethyl-1-oxidopyrrolidin-1-ium-3-ol?
3-(3-chloro-5-fluorophenyl)-1-ethyl-1-oxidopyrrolidin-1-ium-3-ol has a molecular weight of 259.71 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-fluorophenyl)-1-ethyl-1-oxidopyrrolidin-1-ium-3-ol is sourced from PubChem (CID 86643427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).