6-tert-butyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one

C16H20F3NO — CID 102502637

IUPAC6-tert-butyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one
SMILESCN1C(=O)C(C)(CC(F)(F)F)c2ccc(C(C)(C)C)cc21
InChIInChI=1S/C16H20F3NO/c1-14(2,3)10-6-7-11-12(8-10)20(5)13(21)15(11,4)9-16(17,18)19/h6-8H,9H2,1-5H3
InChIKeyCDRUQFLIYQQWTB-UHFFFAOYSA-N
MW299.34 g/mol
LogP4.17
Rot. Bonds1

About 6-tert-butyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one

6-tert-butyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one (PubChem CID 102502637) has the molecular formula C16H20F3NO and a molecular weight of 299.34 g/mol. Its IUPAC name is 6-tert-butyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one.

Molecular Properties

Compound Name6-tert-butyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one
PubChem CID102502637
Molecular FormulaC16H20F3NO
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC Name6-tert-butyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one
SMILESCN1C(=O)C(C)(CC(F)(F)F)c2ccc(C(C)(C)C)cc21
InChIInChI=1S/C16H20F3NO/c1-14(2,3)10-6-7-11-12(8-10)20(5)13(21)15(11,4)9-16(17,18)19/h6-8H,9H2,1-5H3
InChIKeyCDRUQFLIYQQWTB-UHFFFAOYSA-N
XLogP4.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Ropinirole
CID 5095
Ropinirole Hydrochloride
CID 68727
N-Methyloxindole
CID 6096
N-Ethyloxindole
CID 66135
3,3-Dimethyl-1,3-dihydro-indol-2-one
CID 313100
Spiro(indoline-3,4'-piperidin)-2-one, 1'-ethyl-
CID 3042076
6-Trifluoromethyloxindole
CID 608487
3-ethyl-3-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indol-2-one
CID 11524003
1''-cyclooctylmethyl-1-methylspiro[2,3-dihydro-1H-indole-3,4''-(hexahydropyridine)]-2-one
CID 11544654
1''-cyclooctylmethyl-5-fluoro-1-methylspiro[2,3-dihydro-1H-indole-3,4''-(hexahydropyridine)]-2-one
CID 11710187
3,3-diethyl-2,3-dihydro-1H-indol-2-one
CID 15153221
1''-cyclooctylmethyl-1-methyl-5-trifluoromethylspiro[2,3-dihydro-1H-indole-3,4''-(hexahydropyridine)]-2-one
CID 15982530

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one?
The IUPAC name of 6-tert-butyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one (CID 102502637) is 6-tert-butyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one.
What is the SMILES notation for 6-tert-butyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one?
The canonical SMILES for 6-tert-butyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one is CN1C(=O)C(C)(CC(F)(F)F)c2ccc(C(C)(C)C)cc21.
What is the InChIKey of 6-tert-butyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one?
The InChIKey is CDRUQFLIYQQWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO/c1-14(2,3)10-6-7-11-12(8-10)20(5)13(21)15(11,4)9-16(17,18)19/h6-8H,9H2,1-5H3.
What are the key properties of 6-tert-butyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one?
6-tert-butyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one has a molecular weight of 299.34 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1,3-dimethyl-3-(2,2,2-trifluoroethyl)indol-2-one is sourced from PubChem (CID 102502637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).