(3aS,6aS)-1-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

C13H15F3N2 — CID 11983273

IUPAC(3aS,6aS)-1-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESFC(F)(F)c1cccc(N2CC[C@H]3CNC[C@H]32)c1
InChIInChI=1S/C13H15F3N2/c14-13(15,16)10-2-1-3-11(6-10)18-5-4-9-7-17-8-12(9)18/h1-3,6,9,12,17H,4-5,7-8H2/t9-,12+/m0/s1
InChIKeyZEFKXSVTCBAESN-JOYOIKCWSA-N
MW256.27 g/mol
LogP2.50
Rot. Bonds1

About (3aS,6aS)-1-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

(3aS,6aS)-1-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 11983273) has the molecular formula C13H15F3N2 and a molecular weight of 256.27 g/mol. Its IUPAC name is (3aS,6aS)-1-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID11983273
Molecular FormulaC13H15F3N2
Molecular Weight256.27 g/mol
Exact Mass256.12
IUPAC Name(3aS,6aS)-1-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESFC(F)(F)c1cccc(N2CC[C@H]3CNC[C@H]32)c1
InChIInChI=1S/C13H15F3N2/c14-13(15,16)10-2-1-3-11(6-10)18-5-4-9-7-17-8-12(9)18/h1-3,6,9,12,17H,4-5,7-8H2/t9-,12+/m0/s1
InChIKeyZEFKXSVTCBAESN-JOYOIKCWSA-N
XLogP2.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-1-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 11983273) is (3aS,6aS)-1-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-1-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-1-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is FC(F)(F)c1cccc(N2CC[C@H]3CNC[C@H]32)c1.
What is the InChIKey of (3aS,6aS)-1-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is ZEFKXSVTCBAESN-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H15F3N2/c14-13(15,16)10-2-1-3-11(6-10)18-5-4-9-7-17-8-12(9)18/h1-3,6,9,12,17H,4-5,7-8H2/t9-,12+/m0/s1.
What are the key properties of (3aS,6aS)-1-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-1-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 256.27 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-[3-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 11983273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).