5-fluoro-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole

C9H17FN2 — CID 176992945

IUPAC5-fluoro-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
SMILESCN1CC2(C)CN(F)CC2(C)C1
InChIInChI=1S/C9H17FN2/c1-8-4-11(3)5-9(8,2)7-12(10)6-8/h4-7H2,1-3H3
InChIKeyJQPJQLTVYKXMKZ-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.14
Rot. Bonds

About 5-fluoro-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole

5-fluoro-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole (PubChem CID 176992945) has the molecular formula C9H17FN2 and a molecular weight of 172.25 g/mol. Its IUPAC name is 5-fluoro-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-fluoro-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
PubChem CID176992945
Molecular FormulaC9H17FN2
Molecular Weight172.25 g/mol
Exact Mass172.14
IUPAC Name5-fluoro-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
SMILESCN1CC2(C)CN(F)CC2(C)C1
InChIInChI=1S/C9H17FN2/c1-8-4-11(3)5-9(8,2)7-12(10)6-8/h4-7H2,1-3H3
InChIKeyJQPJQLTVYKXMKZ-UHFFFAOYSA-N
XLogP1.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

5-Fluoro-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 89584444
2,3A,6a-trimethyl-octahydropyrrolo[3,4-c]pyrrole
CID 126796965
5-(2-Fluoroethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 130668513
(3aS,6aR)-5-fluoro-3a,6a-dimethyl-2-propan-2-yl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
CID 162382761
(3aR,6aS)-5-fluoro-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 170581919
2-(3,3-Dimethylbutyl)-5-(2,2,2-trifluoroethyl)octahydropyrrolo[3,4-c]pyrrole
CID 121185728
2-Neopentyl-5-(2,2,2-trifluoroethyl)octahydropyrrolo[3,4-c]pyrrole
CID 121185732
2-Ethyl-5-(2-fluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 130711077
(3aS,6aR)-5-(3-fluoropropyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 130734906
(3aS,6aR)-5-(2-fluoroethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131160467
3a,6a-Difluoro-2,5-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
CID 177319552
2,5-Dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 22953054

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-fluoro-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole (CID 176992945) is 5-fluoro-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-fluoro-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-fluoro-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole is CN1CC2(C)CN(F)CC2(C)C1.
What is the InChIKey of 5-fluoro-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
The InChIKey is JQPJQLTVYKXMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FN2/c1-8-4-11(3)5-9(8,2)7-12(10)6-8/h4-7H2,1-3H3.
What are the key properties of 5-fluoro-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
5-fluoro-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole has a molecular weight of 172.25 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 176992945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).