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

C8H13F2N — CID 146392217

IUPAC(3aR,6aS)-5,5-difluoro-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCN1C[C@@H]2CC(F)(F)C[C@@H]2C1
InChIInChI=1S/C8H13F2N/c1-11-4-6-2-8(9,10)3-7(6)5-11/h6-7H,2-5H2,1H3/t6-,7+
InChIKeyPNMAVCMSDMRIFX-KNVOCYPGSA-N
MW161.19 g/mol
LogP1.59
Rot. Bonds

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

(3aR,6aS)-5,5-difluoro-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 146392217) has the molecular formula C8H13F2N and a molecular weight of 161.19 g/mol. Its IUPAC name is (3aR,6aS)-5,5-difluoro-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5,5-difluoro-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID146392217
Molecular FormulaC8H13F2N
Molecular Weight161.19 g/mol
Exact Mass161.10
IUPAC Name(3aR,6aS)-5,5-difluoro-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCN1C[C@@H]2CC(F)(F)C[C@@H]2C1
InChIInChI=1S/C8H13F2N/c1-11-4-6-2-8(9,10)3-7(6)5-11/h6-7H,2-5H2,1H3/t6-,7+
InChIKeyPNMAVCMSDMRIFX-KNVOCYPGSA-N
XLogP1.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.19
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aR,6aS)-5,5-difluoro-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole with MolForge

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Related Compounds

CID 58944866
CID 58944866
5,5-Difluoro-2,4-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
CID 58944878
(3aR,6aS)-6a-fluoro-3a-iodo-2-methyl-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole
CID 71081824
2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 127448106
4,4-Difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 130611944
4,4-Difluoro-2-propan-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 130612774
2-Ethyl-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 131201154
(3aR,6aS)-4,4-difluoro-2-propan-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 132266648
(3aS,6aR)-5,5-difluoro-2-propan-2-yl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
CID 132266652
(3aR,6aS)-2-(trifluoromethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 135190971
(3aR,6aS)-5-methyl-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 135190990
(3aS,6aR)-2-tert-butyl-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
CID 140929495

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5,5-difluoro-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of (3aR,6aS)-5,5-difluoro-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole (CID 146392217) is (3aR,6aS)-5,5-difluoro-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5,5-difluoro-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for (3aR,6aS)-5,5-difluoro-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole is CN1C[C@@H]2CC(F)(F)C[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-5,5-difluoro-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is PNMAVCMSDMRIFX-KNVOCYPGSA-N. The full InChI is InChI=1S/C8H13F2N/c1-11-4-6-2-8(9,10)3-7(6)5-11/h6-7H,2-5H2,1H3/t6-,7+.
What are the key properties of (3aR,6aS)-5,5-difluoro-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole?
(3aR,6aS)-5,5-difluoro-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 161.19 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5,5-difluoro-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 146392217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).