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

C12H18F3NO — CID 135028319

IUPAC1,3-dimethyl-3-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one
SMILESCN1C(=O)C(C)(CC(F)(F)F)C2CCCCC21
InChIInChI=1S/C12H18F3NO/c1-11(7-12(13,14)15)8-5-3-4-6-9(8)16(2)10(11)17/h8-9H,3-7H2,1-2H3
InChIKeyMJHMFYALPVWTMN-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.98
Rot. Bonds1

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

1,3-dimethyl-3-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one (PubChem CID 135028319) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is 1,3-dimethyl-3-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-3-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one
PubChem CID135028319
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC Name1,3-dimethyl-3-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one
SMILESCN1C(=O)C(C)(CC(F)(F)F)C2CCCCC21
InChIInChI=1S/C12H18F3NO/c1-11(7-12(13,14)15)8-5-3-4-6-9(8)16(2)10(11)17/h8-9H,3-7H2,1-2H3
InChIKeyMJHMFYALPVWTMN-UHFFFAOYSA-N
XLogP2.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-3-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one?
The IUPAC name of 1,3-dimethyl-3-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one (CID 135028319) is 1,3-dimethyl-3-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one.
What is the SMILES notation for 1,3-dimethyl-3-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one?
The canonical SMILES for 1,3-dimethyl-3-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one is CN1C(=O)C(C)(CC(F)(F)F)C2CCCCC21.
What is the InChIKey of 1,3-dimethyl-3-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one?
The InChIKey is MJHMFYALPVWTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO/c1-11(7-12(13,14)15)8-5-3-4-6-9(8)16(2)10(11)17/h8-9H,3-7H2,1-2H3.
What are the key properties of 1,3-dimethyl-3-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one?
1,3-dimethyl-3-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one has a molecular weight of 249.28 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-3-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one is sourced from PubChem (CID 135028319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).