2,3-diphenyl-3-(trifluoromethylsulfanylmethyl)isoindol-1-one

C22H16F3NOS — CID 122216718

IUPAC2,3-diphenyl-3-(trifluoromethylsulfanylmethyl)isoindol-1-one
SMILESO=C1c2ccccc2C(CSC(F)(F)F)(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C22H16F3NOS/c23-22(24,25)28-15-21(16-9-3-1-4-10-16)19-14-8-7-13-18(19)20(27)26(21)17-11-5-2-6-12-17/h1-14H,15H2
InChIKeyCHDCLEAYZZSXAH-UHFFFAOYSA-N
MW399.44 g/mol
LogP5.84
Rot. Bonds4

About 2,3-diphenyl-3-(trifluoromethylsulfanylmethyl)isoindol-1-one

2,3-diphenyl-3-(trifluoromethylsulfanylmethyl)isoindol-1-one (PubChem CID 122216718) has the molecular formula C22H16F3NOS and a molecular weight of 399.44 g/mol. Its IUPAC name is 2,3-diphenyl-3-(trifluoromethylsulfanylmethyl)isoindol-1-one.

Molecular Properties

Compound Name2,3-diphenyl-3-(trifluoromethylsulfanylmethyl)isoindol-1-one
PubChem CID122216718
Molecular FormulaC22H16F3NOS
Molecular Weight399.44 g/mol
Exact Mass399.09
IUPAC Name2,3-diphenyl-3-(trifluoromethylsulfanylmethyl)isoindol-1-one
SMILESO=C1c2ccccc2C(CSC(F)(F)F)(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C22H16F3NOS/c23-22(24,25)28-15-21(16-9-3-1-4-10-16)19-14-8-7-13-18(19)20(27)26(21)17-11-5-2-6-12-17/h1-14H,15H2
InChIKeyCHDCLEAYZZSXAH-UHFFFAOYSA-N
XLogP5.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.44
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-diphenyl-3-(trifluoromethylsulfanylmethyl)isoindol-1-one?
The IUPAC name of 2,3-diphenyl-3-(trifluoromethylsulfanylmethyl)isoindol-1-one (CID 122216718) is 2,3-diphenyl-3-(trifluoromethylsulfanylmethyl)isoindol-1-one.
What is the SMILES notation for 2,3-diphenyl-3-(trifluoromethylsulfanylmethyl)isoindol-1-one?
The canonical SMILES for 2,3-diphenyl-3-(trifluoromethylsulfanylmethyl)isoindol-1-one is O=C1c2ccccc2C(CSC(F)(F)F)(c2ccccc2)N1c1ccccc1.
What is the InChIKey of 2,3-diphenyl-3-(trifluoromethylsulfanylmethyl)isoindol-1-one?
The InChIKey is CHDCLEAYZZSXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NOS/c23-22(24,25)28-15-21(16-9-3-1-4-10-16)19-14-8-7-13-18(19)20(27)26(21)17-11-5-2-6-12-17/h1-14H,15H2.
What are the key properties of 2,3-diphenyl-3-(trifluoromethylsulfanylmethyl)isoindol-1-one?
2,3-diphenyl-3-(trifluoromethylsulfanylmethyl)isoindol-1-one has a molecular weight of 399.44 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diphenyl-3-(trifluoromethylsulfanylmethyl)isoindol-1-one is sourced from PubChem (CID 122216718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).