1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-3H-indol-2-one

C12H9F6NO — CID 102339891

IUPAC1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-3H-indol-2-one
SMILESCN1C(=O)C(CC(F)(F)F)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C12H9F6NO/c1-19-9-3-2-6(12(16,17)18)4-7(9)8(10(19)20)5-11(13,14)15/h2-4,8H,5H2,1H3
InChIKeyUNUVCKOURPWDFE-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.72
Rot. Bonds1

About 1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-3H-indol-2-one

1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-3H-indol-2-one (PubChem CID 102339891) has the molecular formula C12H9F6NO and a molecular weight of 297.20 g/mol. Its IUPAC name is 1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-3H-indol-2-one.

Molecular Properties

Compound Name1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-3H-indol-2-one
PubChem CID102339891
Molecular FormulaC12H9F6NO
Molecular Weight297.20 g/mol
Exact Mass297.06
IUPAC Name1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-3H-indol-2-one
SMILESCN1C(=O)C(CC(F)(F)F)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C12H9F6NO/c1-19-9-3-2-6(12(16,17)18)4-7(9)8(10(19)20)5-11(13,14)15/h2-4,8H,5H2,1H3
InChIKeyUNUVCKOURPWDFE-UHFFFAOYSA-N
XLogP3.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-3H-indol-2-one
CID 102339887
3-benzyl-1-methyl-5-(trifluoromethyl)-3H-indol-2-one
CID 102325825
1-methyl-3-pyridin-4-yl-6-(trifluoromethyl)-3H-indol-2-one
CID 175883414
(3S)-1-benzyl-6-chloro-3-hydroxy-3-[(3R)-1-methyl-2-oxo-5-(trifluoromethyl)-3H-indol-3-yl]indol-2-one
CID 102346099
[1-methyl-6-(trifluoromethyl)spiro[2,4-dihydroquinoline-3,1'-cyclopropane]-4-yl]methanamine
CID 82625624
3-benzyl-5-chloro-1-methyl-3H-indol-2-one
CID 11043888
1-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-5-carboxylic acid
CID 82625986
tert-butyl 3-fluoro-2-oxo-5-(trifluoromethyl)-3H-indole-1-carboxylate
CID 135072984
4-ethylsulfonyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 22735297
7-fluoro-4-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,4-benzothiazine-2-carboxamide
CID 56629241
(4R)-1-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-ol
CID 6926181
(3aS)-5-methyl-2-phenyl-8-(trifluoromethyl)-3,3a-dihydro-1H-imidazo[1,5-a]quinoxalin-4-one
CID 167433622

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-3H-indol-2-one?
The IUPAC name of 1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-3H-indol-2-one (CID 102339891) is 1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-3H-indol-2-one.
What is the SMILES notation for 1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-3H-indol-2-one?
The canonical SMILES for 1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-3H-indol-2-one is CN1C(=O)C(CC(F)(F)F)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-3H-indol-2-one?
The InChIKey is UNUVCKOURPWDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6NO/c1-19-9-3-2-6(12(16,17)18)4-7(9)8(10(19)20)5-11(13,14)15/h2-4,8H,5H2,1H3.
What are the key properties of 1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-3H-indol-2-one?
1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-3H-indol-2-one has a molecular weight of 297.20 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-3H-indol-2-one is sourced from PubChem (CID 102339891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).