3-(3-chloro-4-fluoroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one

C21H16ClFN2O — CID 20855256

IUPAC3-(3-chloro-4-fluoroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one
SMILESCc1ccccc1N1C(=O)c2ccccc2C1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H16ClFN2O/c1-13-6-2-5-9-19(13)25-20(15-7-3-4-8-16(15)21(25)26)24-14-10-11-18(23)17(22)12-14/h2-12,20,24H,1H3
InChIKeyTXEUTFHZWYYWPW-UHFFFAOYSA-N
MW366.82 g/mol
LogP5.56
Rot. Bonds3

About 3-(3-chloro-4-fluoroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one

3-(3-chloro-4-fluoroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one (PubChem CID 20855256) has the molecular formula C21H16ClFN2O and a molecular weight of 366.82 g/mol. Its IUPAC name is 3-(3-chloro-4-fluoroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluoroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one
PubChem CID20855256
Molecular FormulaC21H16ClFN2O
Molecular Weight366.82 g/mol
Exact Mass366.09
IUPAC Name3-(3-chloro-4-fluoroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one
SMILESCc1ccccc1N1C(=O)c2ccccc2C1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H16ClFN2O/c1-13-6-2-5-9-19(13)25-20(15-7-3-4-8-16(15)21(25)26)24-14-10-11-18(23)17(22)12-14/h2-12,20,24H,1H3
InChIKeyTXEUTFHZWYYWPW-UHFFFAOYSA-N
XLogP5.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.82
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluoroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one?
The IUPAC name of 3-(3-chloro-4-fluoroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one (CID 20855256) is 3-(3-chloro-4-fluoroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-(3-chloro-4-fluoroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one?
The canonical SMILES for 3-(3-chloro-4-fluoroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one is Cc1ccccc1N1C(=O)c2ccccc2C1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluoroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one?
The InChIKey is TXEUTFHZWYYWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O/c1-13-6-2-5-9-19(13)25-20(15-7-3-4-8-16(15)21(25)26)24-14-10-11-18(23)17(22)12-14/h2-12,20,24H,1H3.
What are the key properties of 3-(3-chloro-4-fluoroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one?
3-(3-chloro-4-fluoroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one has a molecular weight of 366.82 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluoroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 20855256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).