2-[(2-chlorophenyl)methyl]-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one

C22H16ClF3N2O — CID 20854813

IUPAC2-[(2-chlorophenyl)methyl]-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccccc2C(F)(F)F)N1Cc1ccccc1Cl
InChIInChI=1S/C22H16ClF3N2O/c23-18-11-5-1-7-14(18)13-28-20(15-8-2-3-9-16(15)21(28)29)27-19-12-6-4-10-17(19)22(24,25)26/h1-12,20,27H,13H2
InChIKeyZFVWVYRXUZMOGD-UHFFFAOYSA-N
MW416.83 g/mol
LogP6.13
Rot. Bonds4

About 2-[(2-chlorophenyl)methyl]-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one

2-[(2-chlorophenyl)methyl]-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one (PubChem CID 20854813) has the molecular formula C22H16ClF3N2O and a molecular weight of 416.83 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one
PubChem CID20854813
Molecular FormulaC22H16ClF3N2O
Molecular Weight416.83 g/mol
Exact Mass416.09
IUPAC Name2-[(2-chlorophenyl)methyl]-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccccc2C(F)(F)F)N1Cc1ccccc1Cl
InChIInChI=1S/C22H16ClF3N2O/c23-18-11-5-1-7-14(18)13-28-20(15-8-2-3-9-16(15)21(28)29)27-19-12-6-4-10-17(19)22(24,25)26/h1-12,20,27H,13H2
InChIKeyZFVWVYRXUZMOGD-UHFFFAOYSA-N
XLogP6.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.83
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one (CID 20854813) is 2-[(2-chlorophenyl)methyl]-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one is O=C1c2ccccc2C(Nc2ccccc2C(F)(F)F)N1Cc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one?
The InChIKey is ZFVWVYRXUZMOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N2O/c23-18-11-5-1-7-14(18)13-28-20(15-8-2-3-9-16(15)21(28)29)27-19-12-6-4-10-17(19)22(24,25)26/h1-12,20,27H,13H2.
What are the key properties of 2-[(2-chlorophenyl)methyl]-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one?
2-[(2-chlorophenyl)methyl]-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one has a molecular weight of 416.83 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-3-[2-(trifluoromethyl)anilino]-3H-isoindol-1-one is sourced from PubChem (CID 20854813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).