2-[(2-methoxyphenyl)methyl]-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile

C18H13F3N2O2 — CID 110449099

IUPAC2-[(2-methoxyphenyl)methyl]-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile
SMILESCOc1ccccc1CN1C(=O)c2ccc(C(F)(F)F)cc2C1C#N
InChIInChI=1S/C18H13F3N2O2/c1-25-16-5-3-2-4-11(16)10-23-15(9-22)14-8-12(18(19,20)21)6-7-13(14)17(23)24/h2-8,15H,10H2,1H3
InChIKeyUGUKZXBDURPRMK-UHFFFAOYSA-N
MW346.31 g/mol
LogP3.93
Rot. Bonds3

About 2-[(2-methoxyphenyl)methyl]-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile

2-[(2-methoxyphenyl)methyl]-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile (PubChem CID 110449099) has the molecular formula C18H13F3N2O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methyl]-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methyl]-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile
PubChem CID110449099
Molecular FormulaC18H13F3N2O2
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC Name2-[(2-methoxyphenyl)methyl]-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile
SMILESCOc1ccccc1CN1C(=O)c2ccc(C(F)(F)F)cc2C1C#N
InChIInChI=1S/C18H13F3N2O2/c1-25-16-5-3-2-4-11(16)10-23-15(9-22)14-8-12(18(19,20)21)6-7-13(14)17(23)24/h2-8,15H,10H2,1H3
InChIKeyUGUKZXBDURPRMK-UHFFFAOYSA-N
XLogP3.93
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methyl]-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile?
The IUPAC name of 2-[(2-methoxyphenyl)methyl]-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile (CID 110449099) is 2-[(2-methoxyphenyl)methyl]-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 2-[(2-methoxyphenyl)methyl]-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile?
The canonical SMILES for 2-[(2-methoxyphenyl)methyl]-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile is COc1ccccc1CN1C(=O)c2ccc(C(F)(F)F)cc2C1C#N.
What is the InChIKey of 2-[(2-methoxyphenyl)methyl]-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile?
The InChIKey is UGUKZXBDURPRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2/c1-25-16-5-3-2-4-11(16)10-23-15(9-22)14-8-12(18(19,20)21)6-7-13(14)17(23)24/h2-8,15H,10H2,1H3.
What are the key properties of 2-[(2-methoxyphenyl)methyl]-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile?
2-[(2-methoxyphenyl)methyl]-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile has a molecular weight of 346.31 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methyl]-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110449099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).