3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one;ethane

C14H18F3NO — CID 157034638

IUPAC3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one;ethane
SMILESCC.CC1(C)C(=O)N(CC(F)(F)F)c2ccccc21
InChIInChI=1S/C12H12F3NO.C2H6/c1-11(2)8-5-3-4-6-9(8)16(10(11)17)7-12(13,14)15;1-2/h3-6H,7H2,1-2H3;1-2H3
InChIKeyRNWDFSQWVGVZRI-UHFFFAOYSA-N
MW273.30 g/mol
LogP3.90
Rot. Bonds1

About 3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one;ethane

3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one;ethane (PubChem CID 157034638) has the molecular formula C14H18F3NO and a molecular weight of 273.30 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one;ethane.

Molecular Properties

Compound Name3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one;ethane
PubChem CID157034638
Molecular FormulaC14H18F3NO
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Name3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one;ethane
SMILESCC.CC1(C)C(=O)N(CC(F)(F)F)c2ccccc21
InChIInChI=1S/C12H12F3NO.C2H6/c1-11(2)8-5-3-4-6-9(8)16(10(11)17)7-12(13,14)15;1-2/h3-6H,7H2,1-2H3;1-2H3
InChIKeyRNWDFSQWVGVZRI-UHFFFAOYSA-N
XLogP3.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromopropyl)-3,3-dimethylindol-2-one
CID 15881759
1-(5-bromopentyl)-3,3-dimethylindol-2-one
CID 80500399
1-(3-chloro-2-methylpropyl)-3,3-dimethylindol-2-one
CID 80500181
1-but-3-ynyl-3,3-dimethylindol-2-one
CID 80500280
3,3-dimethyl-1-[(2-methyloxiran-2-yl)methyl]indol-2-one
CID 87852847
1-(5-bromo-3-methylpentyl)-3,3-dimethylindol-2-one
CID 80500132
1-(3-methoxypropyl)-3,3-dimethylindol-2-one
CID 66707162
1-(2,2-diethoxyethyl)-3,3-dimethylindol-2-one
CID 80500352
1-[2-[(tert-butylamino)methyl]prop-2-enyl]-3,3-dimethylindol-2-one
CID 103072771
5-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)imidazolidine-2,4-dione
CID 59370424
6-[[3-(3-chloro-2-methylphenyl)-1-methylazetidin-3-yl]amino]-3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one
CID 176997301
3,3-dimethyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-2-one
CID 51691258

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one;ethane?
The IUPAC name of 3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one;ethane (CID 157034638) is 3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one;ethane.
What is the SMILES notation for 3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one;ethane?
The canonical SMILES for 3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one;ethane is CC.CC1(C)C(=O)N(CC(F)(F)F)c2ccccc21.
What is the InChIKey of 3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one;ethane?
The InChIKey is RNWDFSQWVGVZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO.C2H6/c1-11(2)8-5-3-4-6-9(8)16(10(11)17)7-12(13,14)15;1-2/h3-6H,7H2,1-2H3;1-2H3.
What are the key properties of 3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one;ethane?
3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one;ethane has a molecular weight of 273.30 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2,2,2-trifluoroethyl)indol-2-one;ethane is sourced from PubChem (CID 157034638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).