3-tert-butylimino-2-(4-fluorophenyl)isoindol-1-one

C18H17FN2O — CID 71601560

IUPAC3-tert-butylimino-2-(4-fluorophenyl)isoindol-1-one
SMILESCC(C)(C)/N=C1\c2ccccc2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C18H17FN2O/c1-18(2,3)20-16-14-6-4-5-7-15(14)17(22)21(16)13-10-8-12(19)9-11-13/h4-11H,1-3H3/b20-16+
InChIKeyDQUKHVWBIUINJY-CAPFRKAQSA-N
MW296.35 g/mol
LogP4.03
Rot. Bonds1

About 3-tert-butylimino-2-(4-fluorophenyl)isoindol-1-one

3-tert-butylimino-2-(4-fluorophenyl)isoindol-1-one (PubChem CID 71601560) has the molecular formula C18H17FN2O and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-tert-butylimino-2-(4-fluorophenyl)isoindol-1-one.

Molecular Properties

Compound Name3-tert-butylimino-2-(4-fluorophenyl)isoindol-1-one
PubChem CID71601560
Molecular FormulaC18H17FN2O
Molecular Weight296.35 g/mol
Exact Mass296.13
IUPAC Name3-tert-butylimino-2-(4-fluorophenyl)isoindol-1-one
SMILESCC(C)(C)/N=C1\c2ccccc2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C18H17FN2O/c1-18(2,3)20-16-14-6-4-5-7-15(14)17(22)21(16)13-10-8-12(19)9-11-13/h4-11H,1-3H3/b20-16+
InChIKeyDQUKHVWBIUINJY-CAPFRKAQSA-N
XLogP4.03
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylimino-2-(4-fluorophenyl)isoindol-1-one?
The IUPAC name of 3-tert-butylimino-2-(4-fluorophenyl)isoindol-1-one (CID 71601560) is 3-tert-butylimino-2-(4-fluorophenyl)isoindol-1-one.
What is the SMILES notation for 3-tert-butylimino-2-(4-fluorophenyl)isoindol-1-one?
The canonical SMILES for 3-tert-butylimino-2-(4-fluorophenyl)isoindol-1-one is CC(C)(C)/N=C1\c2ccccc2C(=O)N1c1ccc(F)cc1.
What is the InChIKey of 3-tert-butylimino-2-(4-fluorophenyl)isoindol-1-one?
The InChIKey is DQUKHVWBIUINJY-CAPFRKAQSA-N. The full InChI is InChI=1S/C18H17FN2O/c1-18(2,3)20-16-14-6-4-5-7-15(14)17(22)21(16)13-10-8-12(19)9-11-13/h4-11H,1-3H3/b20-16+.
What are the key properties of 3-tert-butylimino-2-(4-fluorophenyl)isoindol-1-one?
3-tert-butylimino-2-(4-fluorophenyl)isoindol-1-one has a molecular weight of 296.35 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylimino-2-(4-fluorophenyl)isoindol-1-one is sourced from PubChem (CID 71601560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).