(3aR,6aR)-4,4-difluoro-2-piperidin-4-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole

C12H20F2N2 — CID 129496700

IUPAC(3aR,6aR)-4,4-difluoro-2-piperidin-4-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESFC1(F)CC[C@H]2CN(C3CCNCC3)C[C@@H]21
InChIInChI=1S/C12H20F2N2/c13-12(14)4-1-9-7-16(8-11(9)12)10-2-5-15-6-3-10/h9-11,15H,1-8H2/t9-,11-/m0/s1
InChIKeyKOJWKIWZRZVBIB-ONGXEEELSA-N
MW230.30 g/mol
LogP1.72
Rot. Bonds1

About (3aR,6aR)-4,4-difluoro-2-piperidin-4-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole

(3aR,6aR)-4,4-difluoro-2-piperidin-4-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 129496700) has the molecular formula C12H20F2N2 and a molecular weight of 230.30 g/mol. Its IUPAC name is (3aR,6aR)-4,4-difluoro-2-piperidin-4-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-4,4-difluoro-2-piperidin-4-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID129496700
Molecular FormulaC12H20F2N2
Molecular Weight230.30 g/mol
Exact Mass230.16
IUPAC Name(3aR,6aR)-4,4-difluoro-2-piperidin-4-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESFC1(F)CC[C@H]2CN(C3CCNCC3)C[C@@H]21
InChIInChI=1S/C12H20F2N2/c13-12(14)4-1-9-7-16(8-11(9)12)10-2-5-15-6-3-10/h9-11,15H,1-8H2/t9-,11-/m0/s1
InChIKeyKOJWKIWZRZVBIB-ONGXEEELSA-N
XLogP1.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-4,4-difluoro-2-piperidin-4-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of (3aR,6aR)-4,4-difluoro-2-piperidin-4-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole (CID 129496700) is (3aR,6aR)-4,4-difluoro-2-piperidin-4-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,6aR)-4,4-difluoro-2-piperidin-4-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for (3aR,6aR)-4,4-difluoro-2-piperidin-4-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole is FC1(F)CC[C@H]2CN(C3CCNCC3)C[C@@H]21.
What is the InChIKey of (3aR,6aR)-4,4-difluoro-2-piperidin-4-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is KOJWKIWZRZVBIB-ONGXEEELSA-N. The full InChI is InChI=1S/C12H20F2N2/c13-12(14)4-1-9-7-16(8-11(9)12)10-2-5-15-6-3-10/h9-11,15H,1-8H2/t9-,11-/m0/s1.
What are the key properties of (3aR,6aR)-4,4-difluoro-2-piperidin-4-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole?
(3aR,6aR)-4,4-difluoro-2-piperidin-4-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 230.30 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-4,4-difluoro-2-piperidin-4-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 129496700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).