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

C13H21F3N2 — CID 114042228

IUPAC(3aR,6aS)-5-[3-(trifluoromethyl)cyclohexyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESFC(F)(F)C1CCCC(N2C[C@H]3CNC[C@H]3C2)C1
InChIInChI=1S/C13H21F3N2/c14-13(15,16)11-2-1-3-12(4-11)18-7-9-5-17-6-10(9)8-18/h9-12,17H,1-8H2/t9-,10+,11?,12?
InChIKeyGIGWGCAPDHVPBY-ZYANWLCNSA-N
MW262.32 g/mol
LogP2.26
Rot. Bonds1

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

(3aR,6aS)-5-[3-(trifluoromethyl)cyclohexyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 114042228) has the molecular formula C13H21F3N2 and a molecular weight of 262.32 g/mol. Its IUPAC name is (3aR,6aS)-5-[3-(trifluoromethyl)cyclohexyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-[3-(trifluoromethyl)cyclohexyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID114042228
Molecular FormulaC13H21F3N2
Molecular Weight262.32 g/mol
Exact Mass262.17
IUPAC Name(3aR,6aS)-5-[3-(trifluoromethyl)cyclohexyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESFC(F)(F)C1CCCC(N2C[C@H]3CNC[C@H]3C2)C1
InChIInChI=1S/C13H21F3N2/c14-13(15,16)11-2-1-3-12(4-11)18-7-9-5-17-6-10(9)8-18/h9-12,17H,1-8H2/t9-,10+,11?,12?
InChIKeyGIGWGCAPDHVPBY-ZYANWLCNSA-N
XLogP2.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[3-(trifluoromethyl)cyclohexyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-[3-(trifluoromethyl)cyclohexyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 114042228) is (3aR,6aS)-5-[3-(trifluoromethyl)cyclohexyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-[3-(trifluoromethyl)cyclohexyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-[3-(trifluoromethyl)cyclohexyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is FC(F)(F)C1CCCC(N2C[C@H]3CNC[C@H]3C2)C1.
What is the InChIKey of (3aR,6aS)-5-[3-(trifluoromethyl)cyclohexyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is GIGWGCAPDHVPBY-ZYANWLCNSA-N. The full InChI is InChI=1S/C13H21F3N2/c14-13(15,16)11-2-1-3-12(4-11)18-7-9-5-17-6-10(9)8-18/h9-12,17H,1-8H2/t9-,10+,11?,12?.
What are the key properties of (3aR,6aS)-5-[3-(trifluoromethyl)cyclohexyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-[3-(trifluoromethyl)cyclohexyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 262.32 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[3-(trifluoromethyl)cyclohexyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 114042228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).