(2S,3aS,7aS)-2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole

C9H14F3N — CID 138040749

IUPAC(2S,3aS,7aS)-2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
SMILESFC(F)(F)[C@@H]1C[C@@H]2CCCC[C@@H]2N1
InChIInChI=1S/C9H14F3N/c10-9(11,12)8-5-6-3-1-2-4-7(6)13-8/h6-8,13H,1-5H2/t6-,7-,8-/m0/s1
InChIKeyJRHHMYBOXCSCDE-FXQIFTODSA-N
MW193.21 g/mol
LogP2.47
Rot. Bonds

About (2S,3aS,7aS)-2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole

(2S,3aS,7aS)-2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (PubChem CID 138040749) has the molecular formula C9H14F3N and a molecular weight of 193.21 g/mol. Its IUPAC name is (2S,3aS,7aS)-2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole.

Molecular Properties

Compound Name(2S,3aS,7aS)-2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
PubChem CID138040749
Molecular FormulaC9H14F3N
Molecular Weight193.21 g/mol
Exact Mass193.11
IUPAC Name(2S,3aS,7aS)-2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole
SMILESFC(F)(F)[C@@H]1C[C@@H]2CCCC[C@@H]2N1
InChIInChI=1S/C9H14F3N/c10-9(11,12)8-5-6-3-1-2-4-7(6)13-8/h6-8,13H,1-5H2/t6-,7-,8-/m0/s1
InChIKeyJRHHMYBOXCSCDE-FXQIFTODSA-N
XLogP2.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (2S,3aS,7aS)-2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The IUPAC name of (2S,3aS,7aS)-2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole (CID 138040749) is (2S,3aS,7aS)-2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole.
What is the SMILES notation for (2S,3aS,7aS)-2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The canonical SMILES for (2S,3aS,7aS)-2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole is FC(F)(F)[C@@H]1C[C@@H]2CCCC[C@@H]2N1.
What is the InChIKey of (2S,3aS,7aS)-2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
The InChIKey is JRHHMYBOXCSCDE-FXQIFTODSA-N. The full InChI is InChI=1S/C9H14F3N/c10-9(11,12)8-5-6-3-1-2-4-7(6)13-8/h6-8,13H,1-5H2/t6-,7-,8-/m0/s1.
What are the key properties of (2S,3aS,7aS)-2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole?
(2S,3aS,7aS)-2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole has a molecular weight of 193.21 g/mol, XLogP of 2.47, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-2-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole is sourced from PubChem (CID 138040749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).