3-hexoxy-2-hydroxy-3-(trifluoromethyl)isoindol-1-one

C15H18F3NO3 — CID 162404974

IUPAC3-hexoxy-2-hydroxy-3-(trifluoromethyl)isoindol-1-one
SMILESCCCCCCOC1(C(F)(F)F)c2ccccc2C(=O)N1O
InChIInChI=1S/C15H18F3NO3/c1-2-3-4-7-10-22-14(15(16,17)18)12-9-6-5-8-11(12)13(20)19(14)21/h5-6,8-9,21H,2-4,7,10H2,1H3
InChIKeyLCIXSJQISYPGLS-UHFFFAOYSA-N
MW317.31 g/mol
LogP3.84
Rot. Bonds6

About 3-hexoxy-2-hydroxy-3-(trifluoromethyl)isoindol-1-one

3-hexoxy-2-hydroxy-3-(trifluoromethyl)isoindol-1-one (PubChem CID 162404974) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is 3-hexoxy-2-hydroxy-3-(trifluoromethyl)isoindol-1-one.

Molecular Properties

Compound Name3-hexoxy-2-hydroxy-3-(trifluoromethyl)isoindol-1-one
PubChem CID162404974
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Name3-hexoxy-2-hydroxy-3-(trifluoromethyl)isoindol-1-one
SMILESCCCCCCOC1(C(F)(F)F)c2ccccc2C(=O)N1O
InChIInChI=1S/C15H18F3NO3/c1-2-3-4-7-10-22-14(15(16,17)18)12-9-6-5-8-11(12)13(20)19(14)21/h5-6,8-9,21H,2-4,7,10H2,1H3
InChIKeyLCIXSJQISYPGLS-UHFFFAOYSA-N
XLogP3.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexoxy-2-hydroxy-3-(trifluoromethyl)isoindol-1-one?
The IUPAC name of 3-hexoxy-2-hydroxy-3-(trifluoromethyl)isoindol-1-one (CID 162404974) is 3-hexoxy-2-hydroxy-3-(trifluoromethyl)isoindol-1-one.
What is the SMILES notation for 3-hexoxy-2-hydroxy-3-(trifluoromethyl)isoindol-1-one?
The canonical SMILES for 3-hexoxy-2-hydroxy-3-(trifluoromethyl)isoindol-1-one is CCCCCCOC1(C(F)(F)F)c2ccccc2C(=O)N1O.
What is the InChIKey of 3-hexoxy-2-hydroxy-3-(trifluoromethyl)isoindol-1-one?
The InChIKey is LCIXSJQISYPGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-2-3-4-7-10-22-14(15(16,17)18)12-9-6-5-8-11(12)13(20)19(14)21/h5-6,8-9,21H,2-4,7,10H2,1H3.
What are the key properties of 3-hexoxy-2-hydroxy-3-(trifluoromethyl)isoindol-1-one?
3-hexoxy-2-hydroxy-3-(trifluoromethyl)isoindol-1-one has a molecular weight of 317.31 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxy-2-hydroxy-3-(trifluoromethyl)isoindol-1-one is sourced from PubChem (CID 162404974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).