1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol

C₁₁H₁₁BrF₂N₂O₃ — CID 171735073

About 1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol

1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol (PubChem CID 171735073) has the molecular formula C₁₁H₁₁BrF₂N₂O₃ and a molecular weight of 337.12 g/mol. Its IUPAC name is 1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol.

Molecular Properties

• Compound Name: 1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol
• PubChem CID: 171735073
• Molecular Formula: C₁₁H₁₁BrF₂N₂O₃
• Molecular Weight: 337.12 g/mol
• Exact Mass: 335.99
• IUPAC Name: 1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol
• SMILES: O=[N+]([O-])c1cc(Br)c(F)c(F)c1NCC1(O)CCC1
• InChI: InChI=1S/C11H11BrF2N2O3/c12-6-4-7(16(18)19)10(9(14)8(6)13)15-5-11(17)2-1-3-11/h4,15,17H,1-3,5H2
• InChIKey: VUMBJHGKZPEVIS-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 75.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.12
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol?

The IUPAC name of 1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol (CID 171735073) is 1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol.

What is the SMILES notation for 1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol?

The canonical SMILES for 1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol is O=[N+]([O-])c1cc(Br)c(F)c(F)c1NCC1(O)CCC1.

What is the InChIKey of 1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol?

The InChIKey is VUMBJHGKZPEVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2N2O3/c12-6-4-7(16(18)19)10(9(14)8(6)13)15-5-11(17)2-1-3-11/h4,15,17H,1-3,5H2.

What are the key properties of 1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol?

1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol has a molecular weight of 337.12 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol is sourced from PubChem (CID 171735073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171735073 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.