4-(1,3-difluoronaphthalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole

C16H16F2N2 — CID 175754439

IUPAC4-(1,3-difluoronaphthalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole
SMILESFc1cc2ccccc2c(F)c1C1NCC2CNCC21
InChIInChI=1S/C16H16F2N2/c17-13-5-9-3-1-2-4-11(9)15(18)14(13)16-12-8-19-6-10(12)7-20-16/h1-5,10,12,16,19-20H,6-8H2
InChIKeyKEFWJSVCGFFGMU-UHFFFAOYSA-N
MW274.31 g/mol
LogP2.60
Rot. Bonds1

About 4-(1,3-difluoronaphthalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole

4-(1,3-difluoronaphthalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole (PubChem CID 175754439) has the molecular formula C16H16F2N2 and a molecular weight of 274.31 g/mol. Its IUPAC name is 4-(1,3-difluoronaphthalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-(1,3-difluoronaphthalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole
PubChem CID175754439
Molecular FormulaC16H16F2N2
Molecular Weight274.31 g/mol
Exact Mass274.13
IUPAC Name4-(1,3-difluoronaphthalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole
SMILESFc1cc2ccccc2c(F)c1C1NCC2CNCC21
InChIInChI=1S/C16H16F2N2/c17-13-5-9-3-1-2-4-11(9)15(18)14(13)16-12-8-19-6-10(12)7-20-16/h1-5,10,12,16,19-20H,6-8H2
InChIKeyKEFWJSVCGFFGMU-UHFFFAOYSA-N
XLogP2.60
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-difluoronaphthalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-(1,3-difluoronaphthalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole (CID 175754439) is 4-(1,3-difluoronaphthalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-(1,3-difluoronaphthalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-(1,3-difluoronaphthalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole is Fc1cc2ccccc2c(F)c1C1NCC2CNCC21.
What is the InChIKey of 4-(1,3-difluoronaphthalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole?
The InChIKey is KEFWJSVCGFFGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2/c17-13-5-9-3-1-2-4-11(9)15(18)14(13)16-12-8-19-6-10(12)7-20-16/h1-5,10,12,16,19-20H,6-8H2.
What are the key properties of 4-(1,3-difluoronaphthalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole?
4-(1,3-difluoronaphthalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole has a molecular weight of 274.31 g/mol, XLogP of 2.60, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-difluoronaphthalen-2-yl)-1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 175754439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).