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

C13H16BrFN2 — CID 120846044

IUPAC(3aS,6aR)-5-[(2-bromo-6-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESFc1cccc(Br)c1CN1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H16BrFN2/c14-12-2-1-3-13(15)11(12)8-17-6-9-4-16-5-10(9)7-17/h1-3,9-10,16H,4-8H2/t9-,10+
InChIKeySMONTIHHURURFF-AOOOYVTPSA-N
MW299.19 g/mol
LogP2.24
Rot. Bonds2

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

(3aS,6aR)-5-[(2-bromo-6-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 120846044) has the molecular formula C13H16BrFN2 and a molecular weight of 299.19 g/mol. Its IUPAC name is (3aS,6aR)-5-[(2-bromo-6-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-[(2-bromo-6-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID120846044
Molecular FormulaC13H16BrFN2
Molecular Weight299.19 g/mol
Exact Mass298.05
IUPAC Name(3aS,6aR)-5-[(2-bromo-6-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESFc1cccc(Br)c1CN1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H16BrFN2/c14-12-2-1-3-13(15)11(12)8-17-6-9-4-16-5-10(9)7-17/h1-3,9-10,16H,4-8H2/t9-,10+
InChIKeySMONTIHHURURFF-AOOOYVTPSA-N
XLogP2.24
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,6aR)-5-[(2-bromo-6-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(2-bromo-6-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-[(2-bromo-6-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 120846044) is (3aS,6aR)-5-[(2-bromo-6-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-[(2-bromo-6-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-[(2-bromo-6-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is Fc1cccc(Br)c1CN1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aS,6aR)-5-[(2-bromo-6-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is SMONTIHHURURFF-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H16BrFN2/c14-12-2-1-3-13(15)11(12)8-17-6-9-4-16-5-10(9)7-17/h1-3,9-10,16H,4-8H2/t9-,10+.
What are the key properties of (3aS,6aR)-5-[(2-bromo-6-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aS,6aR)-5-[(2-bromo-6-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 299.19 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(2-bromo-6-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 120846044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).