5-chloro-2-(2-methoxyethyl)-2-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]-3H-isoindol-2-ium-1-one

C19H17ClF4NO2+ — CID 91571711

IUPAC5-chloro-2-(2-methoxyethyl)-2-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]-3H-isoindol-2-ium-1-one
SMILESCOCC[N+]1(C(c2cccc(F)c2)C(F)(F)F)Cc2cc(Cl)ccc2C1=O
InChIInChI=1S/C19H17ClF4NO2/c1-27-8-7-25(11-13-9-14(20)5-6-16(13)18(25)26)17(19(22,23)24)12-3-2-4-15(21)10-12/h2-6,9-10,17H,7-8,11H2,1H3/q+1
InChIKeyJLBISEOCEKYDHX-UHFFFAOYSA-N
MW402.80 g/mol
LogP4.90
Rot. Bonds5

About 5-chloro-2-(2-methoxyethyl)-2-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]-3H-isoindol-2-ium-1-one

5-chloro-2-(2-methoxyethyl)-2-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]-3H-isoindol-2-ium-1-one (PubChem CID 91571711) has the molecular formula C19H17ClF4NO2+ and a molecular weight of 402.80 g/mol. Its IUPAC name is 5-chloro-2-(2-methoxyethyl)-2-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]-3H-isoindol-2-ium-1-one.

Molecular Properties

Compound Name5-chloro-2-(2-methoxyethyl)-2-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]-3H-isoindol-2-ium-1-one
PubChem CID91571711
Molecular FormulaC19H17ClF4NO2+
Molecular Weight402.80 g/mol
Exact Mass402.09
IUPAC Name5-chloro-2-(2-methoxyethyl)-2-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]-3H-isoindol-2-ium-1-one
SMILESCOCC[N+]1(C(c2cccc(F)c2)C(F)(F)F)Cc2cc(Cl)ccc2C1=O
InChIInChI=1S/C19H17ClF4NO2/c1-27-8-7-25(11-13-9-14(20)5-6-16(13)18(25)26)17(19(22,23)24)12-3-2-4-15(21)10-12/h2-6,9-10,17H,7-8,11H2,1H3/q+1
InChIKeyJLBISEOCEKYDHX-UHFFFAOYSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.80
LogP ≤ 54.90
H-Bond Donors ≤ 50
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 5-chloro-2-(2-methoxyethyl)-2-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]-3H-isoindol-2-ium-1-one?
The IUPAC name of 5-chloro-2-(2-methoxyethyl)-2-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]-3H-isoindol-2-ium-1-one (CID 91571711) is 5-chloro-2-(2-methoxyethyl)-2-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]-3H-isoindol-2-ium-1-one.
What is the SMILES notation for 5-chloro-2-(2-methoxyethyl)-2-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]-3H-isoindol-2-ium-1-one?
The canonical SMILES for 5-chloro-2-(2-methoxyethyl)-2-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]-3H-isoindol-2-ium-1-one is COCC[N+]1(C(c2cccc(F)c2)C(F)(F)F)Cc2cc(Cl)ccc2C1=O.
What is the InChIKey of 5-chloro-2-(2-methoxyethyl)-2-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]-3H-isoindol-2-ium-1-one?
The InChIKey is JLBISEOCEKYDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF4NO2/c1-27-8-7-25(11-13-9-14(20)5-6-16(13)18(25)26)17(19(22,23)24)12-3-2-4-15(21)10-12/h2-6,9-10,17H,7-8,11H2,1H3/q+1.
What are the key properties of 5-chloro-2-(2-methoxyethyl)-2-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]-3H-isoindol-2-ium-1-one?
5-chloro-2-(2-methoxyethyl)-2-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]-3H-isoindol-2-ium-1-one has a molecular weight of 402.80 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-methoxyethyl)-2-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]-3H-isoindol-2-ium-1-one is sourced from PubChem (CID 91571711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).