3-(hydroxymethyl)-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one

C12H12F3NO2 — CID 102144357

IUPAC3-(hydroxymethyl)-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one
SMILESCN1C(=O)C(CO)(CC(F)(F)F)c2ccccc21
InChIInChI=1S/C12H12F3NO2/c1-16-9-5-3-2-4-8(9)11(7-17,10(16)18)6-12(13,14)15/h2-5,17H,6-7H2,1H3
InChIKeyNUIKFVXRZNCZAQ-UHFFFAOYSA-N
MW259.23 g/mol
LogP1.85
Rot. Bonds2

About 3-(hydroxymethyl)-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one

3-(hydroxymethyl)-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one (PubChem CID 102144357) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one
PubChem CID102144357
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name3-(hydroxymethyl)-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one
SMILESCN1C(=O)C(CO)(CC(F)(F)F)c2ccccc21
InChIInChI=1S/C12H12F3NO2/c1-16-9-5-3-2-4-8(9)11(7-17,10(16)18)6-12(13,14)15/h2-5,17H,6-7H2,1H3
InChIKeyNUIKFVXRZNCZAQ-UHFFFAOYSA-N
XLogP1.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one?
The IUPAC name of 3-(hydroxymethyl)-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one (CID 102144357) is 3-(hydroxymethyl)-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one.
What is the SMILES notation for 3-(hydroxymethyl)-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one?
The canonical SMILES for 3-(hydroxymethyl)-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one is CN1C(=O)C(CO)(CC(F)(F)F)c2ccccc21.
What is the InChIKey of 3-(hydroxymethyl)-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one?
The InChIKey is NUIKFVXRZNCZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-16-9-5-3-2-4-8(9)11(7-17,10(16)18)6-12(13,14)15/h2-5,17H,6-7H2,1H3.
What are the key properties of 3-(hydroxymethyl)-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one?
3-(hydroxymethyl)-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one has a molecular weight of 259.23 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-methyl-3-(2,2,2-trifluoroethyl)indol-2-one is sourced from PubChem (CID 102144357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).