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

C9H6F3NO2 — CID 162787588

IUPAC3-hydroxy-3-(trifluoromethyl)-2H-isoindol-1-one
SMILESO=C1NC(O)(C(F)(F)F)c2ccccc21
InChIInChI=1S/C9H6F3NO2/c10-9(11,12)8(15)6-4-2-1-3-5(6)7(14)13-8/h1-4,15H,(H,13,14)
InChIKeyFJQNEJYZHGSZMP-UHFFFAOYSA-N
MW217.15 g/mol
LogP1.14
Rot. Bonds

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

3-hydroxy-3-(trifluoromethyl)-2H-isoindol-1-one (PubChem CID 162787588) has the molecular formula C9H6F3NO2 and a molecular weight of 217.15 g/mol. Its IUPAC name is 3-hydroxy-3-(trifluoromethyl)-2H-isoindol-1-one.

Molecular Properties

Compound Name3-hydroxy-3-(trifluoromethyl)-2H-isoindol-1-one
PubChem CID162787588
Molecular FormulaC9H6F3NO2
Molecular Weight217.15 g/mol
Exact Mass217.04
IUPAC Name3-hydroxy-3-(trifluoromethyl)-2H-isoindol-1-one
SMILESO=C1NC(O)(C(F)(F)F)c2ccccc21
InChIInChI=1S/C9H6F3NO2/c10-9(11,12)8(15)6-4-2-1-3-5(6)7(14)13-8/h1-4,15H,(H,13,14)
InChIKeyFJQNEJYZHGSZMP-UHFFFAOYSA-N
XLogP1.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-Benzyl-3-hydroxy-3-methyl-2,3-dihydro-isoindol-1-one
CID 650824
2-Pyrrolidinone, 5-hydroxy-5-(3-(trifluoromethyl)phenyl)-
CID 3044239
2-[2-(2-Fluorophenyl)ethyl]-3-hydroxy-3-methylisoindol-1-one
CID 3237528
2,3-Dihydro-3-hydroxy-3-methyl-1H-isoindol-1-one
CID 11205953
1H-Isoindol-1-one, 2,3-dihydro-3-hydroxy-
CID 117312
3-Hydroxy-3-phenylisoindolin-1-one
CID 243266
3-hydroxy-2-methyl-3-phenyl-2,3-dihydro-1H-isoindol-1-one
CID 3267960
3-ethyl-3-hydroxy-2,3-dihydro-1H-isoindol-1-one
CID 53473500
3-hydroxy-3-[4-(trifluoromethyl)phenyl]-2H-isoindol-1-one
CID 57326487
3-(4-fluorophenyl)-3-hydroxy-2H-isoindol-1-one
CID 135045151
2-Allyl-3-hydroxyisoindolin-1-one
CID 14611834
3-(4-bromophenyl)-3-hydroxy-2,3-dihydro-1H-isoindol-1-one
CID 25251933

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(trifluoromethyl)-2H-isoindol-1-one?
The IUPAC name of 3-hydroxy-3-(trifluoromethyl)-2H-isoindol-1-one (CID 162787588) is 3-hydroxy-3-(trifluoromethyl)-2H-isoindol-1-one.
What is the SMILES notation for 3-hydroxy-3-(trifluoromethyl)-2H-isoindol-1-one?
The canonical SMILES for 3-hydroxy-3-(trifluoromethyl)-2H-isoindol-1-one is O=C1NC(O)(C(F)(F)F)c2ccccc21.
What is the InChIKey of 3-hydroxy-3-(trifluoromethyl)-2H-isoindol-1-one?
The InChIKey is FJQNEJYZHGSZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO2/c10-9(11,12)8(15)6-4-2-1-3-5(6)7(14)13-8/h1-4,15H,(H,13,14).
What are the key properties of 3-hydroxy-3-(trifluoromethyl)-2H-isoindol-1-one?
3-hydroxy-3-(trifluoromethyl)-2H-isoindol-1-one has a molecular weight of 217.15 g/mol, XLogP of 1.14, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(trifluoromethyl)-2H-isoindol-1-one is sourced from PubChem (CID 162787588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).