1,3-dimethyl-3-(3,3,3-trifluoropropyl)-3a,4,5,6,7,7a-hexahydroindol-2-one

C13H20F3NO — CID 135026562

IUPAC1,3-dimethyl-3-(3,3,3-trifluoropropyl)-3a,4,5,6,7,7a-hexahydroindol-2-one
SMILESCN1C(=O)C(C)(CCC(F)(F)F)C2CCCCC21
InChIInChI=1S/C13H20F3NO/c1-12(7-8-13(14,15)16)9-5-3-4-6-10(9)17(2)11(12)18/h9-10H,3-8H2,1-2H3
InChIKeyRQKRCUKJQOAVAZ-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.37
Rot. Bonds2

About 1,3-dimethyl-3-(3,3,3-trifluoropropyl)-3a,4,5,6,7,7a-hexahydroindol-2-one

1,3-dimethyl-3-(3,3,3-trifluoropropyl)-3a,4,5,6,7,7a-hexahydroindol-2-one (PubChem CID 135026562) has the molecular formula C13H20F3NO and a molecular weight of 263.30 g/mol. Its IUPAC name is 1,3-dimethyl-3-(3,3,3-trifluoropropyl)-3a,4,5,6,7,7a-hexahydroindol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-3-(3,3,3-trifluoropropyl)-3a,4,5,6,7,7a-hexahydroindol-2-one
PubChem CID135026562
Molecular FormulaC13H20F3NO
Molecular Weight263.30 g/mol
Exact Mass263.15
IUPAC Name1,3-dimethyl-3-(3,3,3-trifluoropropyl)-3a,4,5,6,7,7a-hexahydroindol-2-one
SMILESCN1C(=O)C(C)(CCC(F)(F)F)C2CCCCC21
InChIInChI=1S/C13H20F3NO/c1-12(7-8-13(14,15)16)9-5-3-4-6-10(9)17(2)11(12)18/h9-10H,3-8H2,1-2H3
InChIKeyRQKRCUKJQOAVAZ-UHFFFAOYSA-N
XLogP3.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,3-dimethyl-3-(3,3,3-trifluoropropyl)-3a,4,5,6,7,7a-hexahydroindol-2-one with MolForge

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Related Compounds

3-methyl-3-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one
CID 134963144
(6aR,10aS)-1,1,2,2-tetrafluoro-3-methyl-4,6a,7,8,9,10,10a,10b-octahydro-3H-pyrido[1,2-b]isoindol-6-one
CID 135019739
(3aS,7aR)-2-methyl-3-(1,1,2,2-tetrafluoroethyl)-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 135019764
1,3-Dimethyl-3-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one
CID 135028319
(2-Tert-butyl-4,4-difluoropyrrolidin-1-yl)-(4,4-difluorocyclohexyl)methanone
CID 67953155
1-(trifluoromethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 121456280
2-(4,4-difluorocyclohexyl)-1-[(2R)-2,3-dimethylpyrrolidin-1-yl]ethanone
CID 129022785
7-fluoro-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indol-2-one
CID 140510061
(4,4-Difluorocyclohexyl)-[4,4-difluoro-2-(3-methylpentan-3-yl)pyrrolidin-1-yl]methanone
CID 144023360
6,6-Difluoro-2-methyl-2-azaspiro[4.5]decan-1-one
CID 146268033
7,7-Difluoro-2-methyl-2-azaspiro[4.5]decan-1-one
CID 146268041
(3,3-Difluoropyrrolidin-1-yl)-(3-propan-2-ylcyclohexyl)methanone
CID 153547186

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-3-(3,3,3-trifluoropropyl)-3a,4,5,6,7,7a-hexahydroindol-2-one?
The IUPAC name of 1,3-dimethyl-3-(3,3,3-trifluoropropyl)-3a,4,5,6,7,7a-hexahydroindol-2-one (CID 135026562) is 1,3-dimethyl-3-(3,3,3-trifluoropropyl)-3a,4,5,6,7,7a-hexahydroindol-2-one.
What is the SMILES notation for 1,3-dimethyl-3-(3,3,3-trifluoropropyl)-3a,4,5,6,7,7a-hexahydroindol-2-one?
The canonical SMILES for 1,3-dimethyl-3-(3,3,3-trifluoropropyl)-3a,4,5,6,7,7a-hexahydroindol-2-one is CN1C(=O)C(C)(CCC(F)(F)F)C2CCCCC21.
What is the InChIKey of 1,3-dimethyl-3-(3,3,3-trifluoropropyl)-3a,4,5,6,7,7a-hexahydroindol-2-one?
The InChIKey is RQKRCUKJQOAVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO/c1-12(7-8-13(14,15)16)9-5-3-4-6-10(9)17(2)11(12)18/h9-10H,3-8H2,1-2H3.
What are the key properties of 1,3-dimethyl-3-(3,3,3-trifluoropropyl)-3a,4,5,6,7,7a-hexahydroindol-2-one?
1,3-dimethyl-3-(3,3,3-trifluoropropyl)-3a,4,5,6,7,7a-hexahydroindol-2-one has a molecular weight of 263.30 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-3-(3,3,3-trifluoropropyl)-3a,4,5,6,7,7a-hexahydroindol-2-one is sourced from PubChem (CID 135026562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).