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

C11H16F3N — CID 123982899

IUPAC1,3-dimethyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindole
SMILESCC1=CN(C)C2CCC(C(F)(F)F)CC12
InChIInChI=1S/C11H16F3N/c1-7-6-15(2)10-4-3-8(5-9(7)10)11(12,13)14/h6,8-10H,3-5H2,1-2H3
InChIKeyLIJGEFNSGRWXJC-UHFFFAOYSA-N
MW219.25 g/mol
LogP3.18
Rot. Bonds

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

1,3-dimethyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindole (PubChem CID 123982899) has the molecular formula C11H16F3N and a molecular weight of 219.25 g/mol. Its IUPAC name is 1,3-dimethyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindole.

Molecular Properties

Compound Name1,3-dimethyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindole
PubChem CID123982899
Molecular FormulaC11H16F3N
Molecular Weight219.25 g/mol
Exact Mass219.12
IUPAC Name1,3-dimethyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindole
SMILESCC1=CN(C)C2CCC(C(F)(F)F)CC12
InChIInChI=1S/C11H16F3N/c1-7-6-15(2)10-4-3-8(5-9(7)10)11(12,13)14/h6,8-10H,3-5H2,1-2H3
InChIKeyLIJGEFNSGRWXJC-UHFFFAOYSA-N
XLogP3.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindole?
The IUPAC name of 1,3-dimethyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindole (CID 123982899) is 1,3-dimethyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindole.
What is the SMILES notation for 1,3-dimethyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindole?
The canonical SMILES for 1,3-dimethyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindole is CC1=CN(C)C2CCC(C(F)(F)F)CC12.
What is the InChIKey of 1,3-dimethyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindole?
The InChIKey is LIJGEFNSGRWXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N/c1-7-6-15(2)10-4-3-8(5-9(7)10)11(12,13)14/h6,8-10H,3-5H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindole?
1,3-dimethyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindole has a molecular weight of 219.25 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroindole is sourced from PubChem (CID 123982899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).