5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole

C9H12F3N — CID 42608937

IUPAC5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole
SMILESFC(F)(F)C1CCC2NC=CC2C1
InChIInChI=1S/C9H12F3N/c10-9(11,12)7-1-2-8-6(5-7)3-4-13-8/h3-4,6-8,13H,1-2,5H2
InChIKeyYQTDMYISBQYGMF-UHFFFAOYSA-N
MW191.20 g/mol
LogP2.45
Rot. Bonds

About 5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole

5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole (PubChem CID 42608937) has the molecular formula C9H12F3N and a molecular weight of 191.20 g/mol. Its IUPAC name is 5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole.

Molecular Properties

Compound Name5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole
PubChem CID42608937
Molecular FormulaC9H12F3N
Molecular Weight191.20 g/mol
Exact Mass191.09
IUPAC Name5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole
SMILESFC(F)(F)C1CCC2NC=CC2C1
InChIInChI=1S/C9H12F3N/c10-9(11,12)7-1-2-8-6(5-7)3-4-13-8/h3-4,6-8,13H,1-2,5H2
InChIKeyYQTDMYISBQYGMF-UHFFFAOYSA-N
XLogP2.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3a,4,5,6,7,7a-hexahydro-1H-indole
CID 57945479
7-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indole
CID 140575139
(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-indole
CID 134942012
5,6-difluoro-3a,4,5,6,7,7a-hexahydro-1H-indole
CID 42608941
5-fluoro-3a,4,5,6,7,7a-hexahydro-1H-indole
CID 42608944
3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole
CID 147672009
7-fluoro-3-iodo-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole
CID 162592711
1,1,1-trifluoro-3-(7-methyl-3a,4,5,6,7,7a-hexahydro-1H-indol-3-yl)propan-2-amine
CID 162603822
5-methyl-3a,4,5,6,7,7a-hexahydro-1H-indole
CID 42608947
7-Methylidene-1,3a,4,5,6,7a-hexahydroindole
CID 90701647
5-Methylidene-1,3a,4,6,7,7a-hexahydroindole
CID 91119686
6-Methylidene-1,3a,4,5,7,7a-hexahydroindole
CID 91487290

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole?
The IUPAC name of 5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole (CID 42608937) is 5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole.
What is the SMILES notation for 5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole?
The canonical SMILES for 5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole is FC(F)(F)C1CCC2NC=CC2C1.
What is the InChIKey of 5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole?
The InChIKey is YQTDMYISBQYGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N/c10-9(11,12)7-1-2-8-6(5-7)3-4-13-8/h3-4,6-8,13H,1-2,5H2.
What are the key properties of 5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole?
5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole has a molecular weight of 191.20 g/mol, XLogP of 2.45, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1H-indole is sourced from PubChem (CID 42608937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).