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

C13H12F3NO4 — CID 102133373

IUPAC2-hydroxy-3-(3-oxobutoxy)-3-(trifluoromethyl)isoindol-1-one
SMILESCC(=O)CCOC1(C(F)(F)F)c2ccccc2C(=O)N1O
InChIInChI=1S/C13H12F3NO4/c1-8(18)6-7-21-12(13(14,15)16)10-5-3-2-4-9(10)11(19)17(12)20/h2-5,20H,6-7H2,1H3
InChIKeyBBKXENYZJSTFOF-UHFFFAOYSA-N
MW303.24 g/mol
LogP2.24
Rot. Bonds4

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

2-hydroxy-3-(3-oxobutoxy)-3-(trifluoromethyl)isoindol-1-one (PubChem CID 102133373) has the molecular formula C13H12F3NO4 and a molecular weight of 303.24 g/mol. Its IUPAC name is 2-hydroxy-3-(3-oxobutoxy)-3-(trifluoromethyl)isoindol-1-one.

Molecular Properties

Compound Name2-hydroxy-3-(3-oxobutoxy)-3-(trifluoromethyl)isoindol-1-one
PubChem CID102133373
Molecular FormulaC13H12F3NO4
Molecular Weight303.24 g/mol
Exact Mass303.07
IUPAC Name2-hydroxy-3-(3-oxobutoxy)-3-(trifluoromethyl)isoindol-1-one
SMILESCC(=O)CCOC1(C(F)(F)F)c2ccccc2C(=O)N1O
InChIInChI=1S/C13H12F3NO4/c1-8(18)6-7-21-12(13(14,15)16)10-5-3-2-4-9(10)11(19)17(12)20/h2-5,20H,6-7H2,1H3
InChIKeyBBKXENYZJSTFOF-UHFFFAOYSA-N
XLogP2.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
(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
6-[2-Hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxyhexanenitrile
CID 162405635
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
2-[5-[2-Hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxy-3-oxopentyl]isoindole-1,3-dione
CID 162407156
4-[2-Hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxybutan-2-yl nitrate
CID 162407157

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(3-oxobutoxy)-3-(trifluoromethyl)isoindol-1-one?
The IUPAC name of 2-hydroxy-3-(3-oxobutoxy)-3-(trifluoromethyl)isoindol-1-one (CID 102133373) is 2-hydroxy-3-(3-oxobutoxy)-3-(trifluoromethyl)isoindol-1-one.
What is the SMILES notation for 2-hydroxy-3-(3-oxobutoxy)-3-(trifluoromethyl)isoindol-1-one?
The canonical SMILES for 2-hydroxy-3-(3-oxobutoxy)-3-(trifluoromethyl)isoindol-1-one is CC(=O)CCOC1(C(F)(F)F)c2ccccc2C(=O)N1O.
What is the InChIKey of 2-hydroxy-3-(3-oxobutoxy)-3-(trifluoromethyl)isoindol-1-one?
The InChIKey is BBKXENYZJSTFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4/c1-8(18)6-7-21-12(13(14,15)16)10-5-3-2-4-9(10)11(19)17(12)20/h2-5,20H,6-7H2,1H3.
What are the key properties of 2-hydroxy-3-(3-oxobutoxy)-3-(trifluoromethyl)isoindol-1-one?
2-hydroxy-3-(3-oxobutoxy)-3-(trifluoromethyl)isoindol-1-one has a molecular weight of 303.24 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(3-oxobutoxy)-3-(trifluoromethyl)isoindol-1-one is sourced from PubChem (CID 102133373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).