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

C12H18F3N — CID 123366710

IUPAC3,5-dimethyl-1-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindole
SMILESCC1=CN(CC(F)(F)F)C2CCC(C)CC12
InChIInChI=1S/C12H18F3N/c1-8-3-4-11-10(5-8)9(2)6-16(11)7-12(13,14)15/h6,8,10-11H,3-5,7H2,1-2H3
InChIKeyGUTYOQDHRJLCHL-UHFFFAOYSA-N
MW233.28 g/mol
LogP3.57
Rot. Bonds1

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

3,5-dimethyl-1-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindole (PubChem CID 123366710) has the molecular formula C12H18F3N and a molecular weight of 233.28 g/mol. Its IUPAC name is 3,5-dimethyl-1-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindole.

Molecular Properties

Compound Name3,5-dimethyl-1-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindole
PubChem CID123366710
Molecular FormulaC12H18F3N
Molecular Weight233.28 g/mol
Exact Mass233.14
IUPAC Name3,5-dimethyl-1-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindole
SMILESCC1=CN(CC(F)(F)F)C2CCC(C)CC12
InChIInChI=1S/C12H18F3N/c1-8-3-4-11-10(5-8)9(2)6-16(11)7-12(13,14)15/h6,8,10-11H,3-5,7H2,1-2H3
InChIKeyGUTYOQDHRJLCHL-UHFFFAOYSA-N
XLogP3.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindole?
The IUPAC name of 3,5-dimethyl-1-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindole (CID 123366710) is 3,5-dimethyl-1-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindole.
What is the SMILES notation for 3,5-dimethyl-1-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindole?
The canonical SMILES for 3,5-dimethyl-1-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindole is CC1=CN(CC(F)(F)F)C2CCC(C)CC12.
What is the InChIKey of 3,5-dimethyl-1-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindole?
The InChIKey is GUTYOQDHRJLCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N/c1-8-3-4-11-10(5-8)9(2)6-16(11)7-12(13,14)15/h6,8,10-11H,3-5,7H2,1-2H3.
What are the key properties of 3,5-dimethyl-1-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindole?
3,5-dimethyl-1-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindole has a molecular weight of 233.28 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(2,2,2-trifluoroethyl)-3a,4,5,6,7,7a-hexahydroindole is sourced from PubChem (CID 123366710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).