2-(4-bromo-2-fluorophenyl)-5-(2,6-difluoro-1,6-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrole

C18H19BrF3N — CID 142879532

About 2-(4-bromo-2-fluorophenyl)-5-(2,6-difluoro-1,6-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrole

2-(4-bromo-2-fluorophenyl)-5-(2,6-difluoro-1,6-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrole (PubChem CID 142879532) has the molecular formula C18H19BrF3N and a molecular weight of 386.26 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-5-(2,6-difluoro-1,6-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrole.

Molecular Properties

• Compound Name: 2-(4-bromo-2-fluorophenyl)-5-(2,6-difluoro-1,6-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrole
• PubChem CID: 142879532
• Molecular Formula: C18H19BrF3N
• Molecular Weight: 386.26 g/mol
• Exact Mass: 385.07
• IUPAC Name: 2-(4-bromo-2-fluorophenyl)-5-(2,6-difluoro-1,6-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrole
• SMILES: CC1(F)CC=CC(F)C1(C)C1=NC(c2ccc(Br)cc2F)CC1
• InChI: InChI=1S/C18H19BrF3N/c1-17(22)9-3-4-15(21)18(17,2)16-8-7-14(23-16)12-6-5-11(19)10-13(12)20/h3-6,10,14-15H,7-9H2,1-2H3
• InChIKey: SRORWQBRZWLWEB-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.26
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-5-(2,6-difluoro-1,6-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrole?

The IUPAC name of 2-(4-bromo-2-fluorophenyl)-5-(2,6-difluoro-1,6-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrole (CID 142879532) is 2-(4-bromo-2-fluorophenyl)-5-(2,6-difluoro-1,6-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrole.

What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-5-(2,6-difluoro-1,6-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrole?

The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-5-(2,6-difluoro-1,6-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrole is CC1(F)CC=CC(F)C1(C)C1=NC(c2ccc(Br)cc2F)CC1.

What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-5-(2,6-difluoro-1,6-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrole?

The InChIKey is SRORWQBRZWLWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF3N/c1-17(22)9-3-4-15(21)18(17,2)16-8-7-14(23-16)12-6-5-11(19)10-13(12)20/h3-6,10,14-15H,7-9H2,1-2H3.

What are the key properties of 2-(4-bromo-2-fluorophenyl)-5-(2,6-difluoro-1,6-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrole?

2-(4-bromo-2-fluorophenyl)-5-(2,6-difluoro-1,6-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrole has a molecular weight of 386.26 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromo-2-fluorophenyl)-5-(2,6-difluoro-1,6-dimethylcyclohex-3-en-1-yl)-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 142879532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).