5-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C15H20ClFN2 — CID 66211266

IUPAC5-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC(c1ccc(F)cc1Cl)N1CC2CNCC2C1C
InChIInChI=1S/C15H20ClFN2/c1-9(13-4-3-12(17)5-15(13)16)19-8-11-6-18-7-14(11)10(19)2/h3-5,9-11,14,18H,6-8H2,1-2H3
InChIKeyMLAGHIUPEFSBCB-UHFFFAOYSA-N
MW282.79 g/mol
LogP3.08
Rot. Bonds2

About 5-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66211266) has the molecular formula C15H20ClFN2 and a molecular weight of 282.79 g/mol. Its IUPAC name is 5-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66211266
Molecular FormulaC15H20ClFN2
Molecular Weight282.79 g/mol
Exact Mass282.13
IUPAC Name5-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC(c1ccc(F)cc1Cl)N1CC2CNCC2C1C
InChIInChI=1S/C15H20ClFN2/c1-9(13-4-3-12(17)5-15(13)16)19-8-11-6-18-7-14(11)10(19)2/h3-5,9-11,14,18H,6-8H2,1-2H3
InChIKeyMLAGHIUPEFSBCB-UHFFFAOYSA-N
XLogP3.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.79
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66211266) is 5-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC(c1ccc(F)cc1Cl)N1CC2CNCC2C1C.
What is the InChIKey of 5-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is MLAGHIUPEFSBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2/c1-9(13-4-3-12(17)5-15(13)16)19-8-11-6-18-7-14(11)10(19)2/h3-5,9-11,14,18H,6-8H2,1-2H3.
What are the key properties of 5-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 282.79 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66211266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).