(2S,3aS,6aS)-2-(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole

C8H12F3N — CID 67749590

IUPAC(2S,3aS,6aS)-2-(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole
SMILESFC(F)(F)[C@@H]1C[C@@H]2CCC[C@@H]2N1
InChIInChI=1S/C8H12F3N/c9-8(10,11)7-4-5-2-1-3-6(5)12-7/h5-7,12H,1-4H2/t5-,6-,7-/m0/s1
InChIKeyMCGNKFKKMKGODY-ACZMJKKPSA-N
MW179.18 g/mol
LogP2.08
Rot. Bonds

About (2S,3aS,6aS)-2-(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole

(2S,3aS,6aS)-2-(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole (PubChem CID 67749590) has the molecular formula C8H12F3N and a molecular weight of 179.18 g/mol. Its IUPAC name is (2S,3aS,6aS)-2-(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole.

Molecular Properties

Compound Name(2S,3aS,6aS)-2-(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole
PubChem CID67749590
Molecular FormulaC8H12F3N
Molecular Weight179.18 g/mol
Exact Mass179.09
IUPAC Name(2S,3aS,6aS)-2-(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole
SMILESFC(F)(F)[C@@H]1C[C@@H]2CCC[C@@H]2N1
InChIInChI=1S/C8H12F3N/c9-8(10,11)7-4-5-2-1-3-6(5)12-7/h5-7,12H,1-4H2/t5-,6-,7-/m0/s1
InChIKeyMCGNKFKKMKGODY-ACZMJKKPSA-N
XLogP2.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (2S,3aS,6aS)-2-(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole with MolForge

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Related Compounds

Cyclopenta(b)pyrrole, 2,3,3a,6a-tetrahydro-2-methyl-
CID 3057779
rac-(3aR,6aR)-octahydrocyclopenta[b]pyrrole hydrochloride
CID 86674493
Octahydrocyclopenta[b]pyrrole hydrochloride
CID 89253392
(1S,8S)-1-(trifluoromethyl)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium
CID 134964432
Octahydrocyclopenta[B]pyrrole
CID 12400272
(1R,5R)-2-Azabicyclo[3.3.0]octane
CID 10986179
2-(Trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole
CID 54064885
cis-4,4-Difluorooctahydrocyclopenta[c]pyrrole
CID 55283149
cis-5,5-Difluorooctahydrocyclopenta[c]pyrrole
CID 55283150
4,4-Difluoro-octahydrocyclopenta[c]pyrrole
CID 71756392
5,5-Difluorooctahydrocyclopenta[c]pyrrole
CID 76223433
5-(Difluoromethyl)-octahydrocyclopenta[c]pyrrole
CID 84716781

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-2-(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole?
The IUPAC name of (2S,3aS,6aS)-2-(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole (CID 67749590) is (2S,3aS,6aS)-2-(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole.
What is the SMILES notation for (2S,3aS,6aS)-2-(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole?
The canonical SMILES for (2S,3aS,6aS)-2-(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole is FC(F)(F)[C@@H]1C[C@@H]2CCC[C@@H]2N1.
What is the InChIKey of (2S,3aS,6aS)-2-(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole?
The InChIKey is MCGNKFKKMKGODY-ACZMJKKPSA-N. The full InChI is InChI=1S/C8H12F3N/c9-8(10,11)7-4-5-2-1-3-6(5)12-7/h5-7,12H,1-4H2/t5-,6-,7-/m0/s1.
What are the key properties of (2S,3aS,6aS)-2-(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole?
(2S,3aS,6aS)-2-(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole has a molecular weight of 179.18 g/mol, XLogP of 2.08, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-2-(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole is sourced from PubChem (CID 67749590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).