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

C24H30Cl2F2N2O3 — CID 161343419

IUPAC3-(3-chloro-5-fluorophenyl)-1-ethyl-1-oxidopyrrolidin-1-ium-3-ol;3-(3-chloro-5-fluorophenyl)-1-ethylpyrrolidin-3-ol
SMILESCCN1CCC(O)(c2cc(F)cc(Cl)c2)C1.CC[N+]1([O-])CCC(O)(c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C12H15ClFNO2.C12H15ClFNO/c1-2-15(17)4-3-12(16,8-15)9-5-10(13)7-11(14)6-9;1-2-15-4-3-12(16,8-15)9-5-10(13)7-11(14)6-9/h5-7,16H,2-4,8H2,1H3;5-7,16H,2-4,8H2,1H3
InChIKeyVMZBPFCRNAJBGR-UHFFFAOYSA-N
MW503.42 g/mol
LogP4.80
Rot. Bonds4

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

3-(3-chloro-5-fluorophenyl)-1-ethyl-1-oxidopyrrolidin-1-ium-3-ol;3-(3-chloro-5-fluorophenyl)-1-ethylpyrrolidin-3-ol (PubChem CID 161343419) has the molecular formula C24H30Cl2F2N2O3 and a molecular weight of 503.42 g/mol. Its IUPAC name is 3-(3-chloro-5-fluorophenyl)-1-ethyl-1-oxidopyrrolidin-1-ium-3-ol;3-(3-chloro-5-fluorophenyl)-1-ethylpyrrolidin-3-ol.

Molecular Properties

Compound Name3-(3-chloro-5-fluorophenyl)-1-ethyl-1-oxidopyrrolidin-1-ium-3-ol;3-(3-chloro-5-fluorophenyl)-1-ethylpyrrolidin-3-ol
PubChem CID161343419
Molecular FormulaC24H30Cl2F2N2O3
Molecular Weight503.42 g/mol
Exact Mass502.16
IUPAC Name3-(3-chloro-5-fluorophenyl)-1-ethyl-1-oxidopyrrolidin-1-ium-3-ol;3-(3-chloro-5-fluorophenyl)-1-ethylpyrrolidin-3-ol
SMILESCCN1CCC(O)(c2cc(F)cc(Cl)c2)C1.CC[N+]1([O-])CCC(O)(c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C12H15ClFNO2.C12H15ClFNO/c1-2-15(17)4-3-12(16,8-15)9-5-10(13)7-11(14)6-9;1-2-15-4-3-12(16,8-15)9-5-10(13)7-11(14)6-9/h5-7,16H,2-4,8H2,1H3;5-7,16H,2-4,8H2,1H3
InChIKeyVMZBPFCRNAJBGR-UHFFFAOYSA-N
XLogP4.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.42
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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;3-(3-chloro-5-fluorophenyl)-1-ethylpyrrolidin-3-ol?
The IUPAC name of 3-(3-chloro-5-fluorophenyl)-1-ethyl-1-oxidopyrrolidin-1-ium-3-ol;3-(3-chloro-5-fluorophenyl)-1-ethylpyrrolidin-3-ol (CID 161343419) is 3-(3-chloro-5-fluorophenyl)-1-ethyl-1-oxidopyrrolidin-1-ium-3-ol;3-(3-chloro-5-fluorophenyl)-1-ethylpyrrolidin-3-ol.
What is the SMILES notation for 3-(3-chloro-5-fluorophenyl)-1-ethyl-1-oxidopyrrolidin-1-ium-3-ol;3-(3-chloro-5-fluorophenyl)-1-ethylpyrrolidin-3-ol?
The canonical SMILES for 3-(3-chloro-5-fluorophenyl)-1-ethyl-1-oxidopyrrolidin-1-ium-3-ol;3-(3-chloro-5-fluorophenyl)-1-ethylpyrrolidin-3-ol is CCN1CCC(O)(c2cc(F)cc(Cl)c2)C1.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;3-(3-chloro-5-fluorophenyl)-1-ethylpyrrolidin-3-ol?
The InChIKey is VMZBPFCRNAJBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2.C12H15ClFNO/c1-2-15(17)4-3-12(16,8-15)9-5-10(13)7-11(14)6-9;1-2-15-4-3-12(16,8-15)9-5-10(13)7-11(14)6-9/h5-7,16H,2-4,8H2,1H3;5-7,16H,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-ethylpyrrolidin-3-ol?
3-(3-chloro-5-fluorophenyl)-1-ethyl-1-oxidopyrrolidin-1-ium-3-ol;3-(3-chloro-5-fluorophenyl)-1-ethylpyrrolidin-3-ol has a molecular weight of 503.42 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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;3-(3-chloro-5-fluorophenyl)-1-ethylpyrrolidin-3-ol is sourced from PubChem (CID 161343419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).