6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanenitrile

C15H15F3N2O3 — CID 162405635

IUPAC6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanenitrile
SMILESN#CCCCCCOC1(C(F)(F)F)c2ccccc2C(=O)N1O
InChIInChI=1S/C15H15F3N2O3/c16-15(17,18)14(23-10-6-2-1-5-9-19)12-8-4-3-7-11(12)13(21)20(14)22/h3-4,7-8,22H,1-2,5-6,10H2
InChIKeyXRUNNPIAAMXZQY-UHFFFAOYSA-N
MW328.29 g/mol
LogP3.35
Rot. Bonds6

About 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanenitrile

6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanenitrile (PubChem CID 162405635) has the molecular formula C15H15F3N2O3 and a molecular weight of 328.29 g/mol. Its IUPAC name is 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanenitrile.

Molecular Properties

Compound Name6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanenitrile
PubChem CID162405635
Molecular FormulaC15H15F3N2O3
Molecular Weight328.29 g/mol
Exact Mass328.10
IUPAC Name6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanenitrile
SMILESN#CCCCCCOC1(C(F)(F)F)c2ccccc2C(=O)N1O
InChIInChI=1S/C15H15F3N2O3/c16-15(17,18)14(23-10-6-2-1-5-9-19)12-8-4-3-7-11(12)13(21)20(14)22/h3-4,7-8,22H,1-2,5-6,10H2
InChIKeyXRUNNPIAAMXZQY-UHFFFAOYSA-N
XLogP3.35
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-(difluoromethyl)-1-hydroxy-3-oxoisoindole-2-carboxylate
CID 42646402
3-Butoxy-2-hydroxy-3-(trifluoromethyl)isoindol-1-one
CID 101873719
2-Hydroxy-3-(3-oxobutoxy)-3-(trifluoromethyl)isoindol-1-one
CID 102133373
(3R)-2-hydroxy-3-methoxy-3-(trifluoromethyl)isoindol-1-one
CID 134863821
3-Hexoxy-2-hydroxy-3-(trifluoromethyl)isoindol-1-one
CID 162404974
5-[2-Hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl acetate
CID 162404975
2-[5-[2-Hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentyl]isoindole-1,3-dione
CID 162404976
Methyl 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanoate
CID 162404977
2-Hydroxy-3-(3-oxohexoxy)-3-(trifluoromethyl)isoindol-1-one
CID 162407154
[5-[2-Hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl] acetate
CID 162407155
4-[2-Hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxybutan-2-yl nitrate
CID 162407157
[1-Cyano-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate
CID 162407158

Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanenitrile?
The IUPAC name of 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanenitrile (CID 162405635) is 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanenitrile.
What is the SMILES notation for 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanenitrile?
The canonical SMILES for 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanenitrile is N#CCCCCCOC1(C(F)(F)F)c2ccccc2C(=O)N1O.
What is the InChIKey of 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanenitrile?
The InChIKey is XRUNNPIAAMXZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3/c16-15(17,18)14(23-10-6-2-1-5-9-19)12-8-4-3-7-11(12)13(21)20(14)22/h3-4,7-8,22H,1-2,5-6,10H2.
What are the key properties of 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanenitrile?
6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanenitrile has a molecular weight of 328.29 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanenitrile is sourced from PubChem (CID 162405635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).