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

C8H14F2N2 — CID 131021403

IUPAC(3aR,6aR)-1-(2,2-difluoroethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESFC(F)CN1CC[C@@H]2CNC[C@@H]21
InChIInChI=1S/C8H14F2N2/c9-8(10)5-12-2-1-6-3-11-4-7(6)12/h6-8,11H,1-5H2/t6-,7+/m1/s1
InChIKeyHAXZDRWRLQIVKX-RQJHMYQMSA-N
MW176.21 g/mol
LogP0.55
Rot. Bonds2

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

(3aR,6aR)-1-(2,2-difluoroethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 131021403) has the molecular formula C8H14F2N2 and a molecular weight of 176.21 g/mol. Its IUPAC name is (3aR,6aR)-1-(2,2-difluoroethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-1-(2,2-difluoroethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID131021403
Molecular FormulaC8H14F2N2
Molecular Weight176.21 g/mol
Exact Mass176.11
IUPAC Name(3aR,6aR)-1-(2,2-difluoroethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESFC(F)CN1CC[C@@H]2CNC[C@@H]21
InChIInChI=1S/C8H14F2N2/c9-8(10)5-12-2-1-6-3-11-4-7(6)12/h6-8,11H,1-5H2/t6-,7+/m1/s1
InChIKeyHAXZDRWRLQIVKX-RQJHMYQMSA-N
XLogP0.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-(2,2-difluoroethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aR,6aR)-1-(2,2-difluoroethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 131021403) is (3aR,6aR)-1-(2,2-difluoroethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-1-(2,2-difluoroethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aR,6aR)-1-(2,2-difluoroethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is FC(F)CN1CC[C@@H]2CNC[C@@H]21.
What is the InChIKey of (3aR,6aR)-1-(2,2-difluoroethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is HAXZDRWRLQIVKX-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H14F2N2/c9-8(10)5-12-2-1-6-3-11-4-7(6)12/h6-8,11H,1-5H2/t6-,7+/m1/s1.
What are the key properties of (3aR,6aR)-1-(2,2-difluoroethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aR,6aR)-1-(2,2-difluoroethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 176.21 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-(2,2-difluoroethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 131021403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).