2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile

C14H13F3N2O — CID 110449045

IUPAC2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile
SMILESCC(C)CN1C(=O)c2ccc(C(F)(F)F)cc2C1C#N
InChIInChI=1S/C14H13F3N2O/c1-8(2)7-19-12(6-18)11-5-9(14(15,16)17)3-4-10(11)13(19)20/h3-5,8,12H,7H2,1-2H3
InChIKeyJNPSLPNXLHQBML-UHFFFAOYSA-N
MW282.27 g/mol
LogP3.38
Rot. Bonds2

About 2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile

2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile (PubChem CID 110449045) has the molecular formula C14H13F3N2O and a molecular weight of 282.27 g/mol. Its IUPAC name is 2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile
PubChem CID110449045
Molecular FormulaC14H13F3N2O
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile
SMILESCC(C)CN1C(=O)c2ccc(C(F)(F)F)cc2C1C#N
InChIInChI=1S/C14H13F3N2O/c1-8(2)7-19-12(6-18)11-5-9(14(15,16)17)3-4-10(11)13(19)20/h3-5,8,12H,7H2,1-2H3
InChIKeyJNPSLPNXLHQBML-UHFFFAOYSA-N
XLogP3.38
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]propanoate
CID 110449065
N-[2-[1-cyano-3-oxo-6-(trifluoromethyl)-1H-isoindol-2-yl]ethyl]acetamide
CID 110449061
2-[(2-methoxyphenyl)methyl]-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile
CID 110449099
2-(1-hydroxybutan-2-yl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile
CID 110449055
3-oxo-2-(pyridin-3-ylmethyl)-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile
CID 110449072
6-[(dimethylamino)methyl]-2-(2-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448891
[2-(2-methylpropyl)-3-oxo-5-(trifluoromethyl)-1H-isoindol-1-yl] butanoate
CID 91367462
2-(3-methoxypropyl)-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448018
2-[3-(dimethylamino)propyl]-6-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448022
2-(1-cyano-6-methyl-3-oxo-1H-isoindol-2-yl)acetic acid
CID 110448015
6-(dimethylamino)-2-(3-hydroxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448428
6-[(dimethylamino)methyl]-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448885

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile?
The IUPAC name of 2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile (CID 110449045) is 2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile?
The canonical SMILES for 2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile is CC(C)CN1C(=O)c2ccc(C(F)(F)F)cc2C1C#N.
What is the InChIKey of 2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile?
The InChIKey is JNPSLPNXLHQBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O/c1-8(2)7-19-12(6-18)11-5-9(14(15,16)17)3-4-10(11)13(19)20/h3-5,8,12H,7H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile?
2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile has a molecular weight of 282.27 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110449045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).