3-oxo-2-(1-phenylethyl)-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile

C18H13F3N2O — CID 110449150

IUPAC3-oxo-2-(1-phenylethyl)-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile
SMILESCC(c1ccccc1)N1C(=O)c2c(cccc2C(F)(F)F)C1C#N
InChIInChI=1S/C18H13F3N2O/c1-11(12-6-3-2-4-7-12)23-15(10-22)13-8-5-9-14(18(19,20)21)16(13)17(23)24/h2-9,11,15H,1H3
InChIKeyMCYZCNOWTFTNTJ-UHFFFAOYSA-N
MW330.31 g/mol
LogP4.49
Rot. Bonds2

About 3-oxo-2-(1-phenylethyl)-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile

3-oxo-2-(1-phenylethyl)-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile (PubChem CID 110449150) has the molecular formula C18H13F3N2O and a molecular weight of 330.31 g/mol. Its IUPAC name is 3-oxo-2-(1-phenylethyl)-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name3-oxo-2-(1-phenylethyl)-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile
PubChem CID110449150
Molecular FormulaC18H13F3N2O
Molecular Weight330.31 g/mol
Exact Mass330.10
IUPAC Name3-oxo-2-(1-phenylethyl)-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile
SMILESCC(c1ccccc1)N1C(=O)c2c(cccc2C(F)(F)F)C1C#N
InChIInChI=1S/C18H13F3N2O/c1-11(12-6-3-2-4-7-12)23-15(10-22)13-8-5-9-14(18(19,20)21)16(13)17(23)24/h2-9,11,15H,1H3
InChIKeyMCYZCNOWTFTNTJ-UHFFFAOYSA-N
XLogP4.49
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(1-phenylethyl)-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile?
The IUPAC name of 3-oxo-2-(1-phenylethyl)-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile (CID 110449150) is 3-oxo-2-(1-phenylethyl)-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 3-oxo-2-(1-phenylethyl)-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile?
The canonical SMILES for 3-oxo-2-(1-phenylethyl)-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile is CC(c1ccccc1)N1C(=O)c2c(cccc2C(F)(F)F)C1C#N.
What is the InChIKey of 3-oxo-2-(1-phenylethyl)-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile?
The InChIKey is MCYZCNOWTFTNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O/c1-11(12-6-3-2-4-7-12)23-15(10-22)13-8-5-9-14(18(19,20)21)16(13)17(23)24/h2-9,11,15H,1H3.
What are the key properties of 3-oxo-2-(1-phenylethyl)-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile?
3-oxo-2-(1-phenylethyl)-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile has a molecular weight of 330.31 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(1-phenylethyl)-4-(trifluoromethyl)-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110449150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).