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

C14H13F3N2O2 — CID 110449055

IUPAC2-(1-hydroxybutan-2-yl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile
SMILESCCC(CO)N1C(=O)c2ccc(C(F)(F)F)cc2C1C#N
InChIInChI=1S/C14H13F3N2O2/c1-2-9(7-20)19-12(6-18)11-5-8(14(15,16)17)3-4-10(11)13(19)21/h3-5,9,12,20H,2,7H2,1H3
InChIKeyYINWIEXKXIQKOW-UHFFFAOYSA-N
MW298.26 g/mol
LogP2.50
Rot. Bonds3

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

2-(1-hydroxybutan-2-yl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile (PubChem CID 110449055) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2-(1-hydroxybutan-2-yl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name2-(1-hydroxybutan-2-yl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile
PubChem CID110449055
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name2-(1-hydroxybutan-2-yl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile
SMILESCCC(CO)N1C(=O)c2ccc(C(F)(F)F)cc2C1C#N
InChIInChI=1S/C14H13F3N2O2/c1-2-9(7-20)19-12(6-18)11-5-8(14(15,16)17)3-4-10(11)13(19)21/h3-5,9,12,20H,2,7H2,1H3
InChIKeyYINWIEXKXIQKOW-UHFFFAOYSA-N
XLogP2.50
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxybutan-2-yl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile?
The IUPAC name of 2-(1-hydroxybutan-2-yl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile (CID 110449055) is 2-(1-hydroxybutan-2-yl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 2-(1-hydroxybutan-2-yl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile?
The canonical SMILES for 2-(1-hydroxybutan-2-yl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile is CCC(CO)N1C(=O)c2ccc(C(F)(F)F)cc2C1C#N.
What is the InChIKey of 2-(1-hydroxybutan-2-yl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile?
The InChIKey is YINWIEXKXIQKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-2-9(7-20)19-12(6-18)11-5-8(14(15,16)17)3-4-10(11)13(19)21/h3-5,9,12,20H,2,7H2,1H3.
What are the key properties of 2-(1-hydroxybutan-2-yl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile?
2-(1-hydroxybutan-2-yl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile has a molecular weight of 298.26 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxybutan-2-yl)-3-oxo-6-(trifluoromethyl)-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110449055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).