3-(3-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,2-diol

C₂₂H₁₃BrF₂O₂ — CID 130186581

About 3-(3-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,2-diol

3-(3-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,2-diol (PubChem CID 130186581) has the molecular formula C₂₂H₁₃BrF₂O₂ and a molecular weight of 427.24 g/mol. Its IUPAC name is 3-(3-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,2-diol.

Molecular Properties

• Compound Name: 3-(3-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,2-diol
• PubChem CID: 130186581
• Molecular Formula: C₂₂H₁₃BrF₂O₂
• Molecular Weight: 427.24 g/mol
• Exact Mass: 426.01
• IUPAC Name: 3-(3-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,2-diol
• SMILES: Oc1c(-c2ccccc2F)ccc(-c2c(F)c(Br)cc3ccccc23)c1O
• InChI: InChI=1S/C22H13BrF2O2/c23-17-11-12-5-1-2-6-13(12)19(20(17)25)16-10-9-15(21(26)22(16)27)14-7-3-4-8-18(14)24/h1-11,26-27H
• InChIKey: SEPHSXKLGRYGAM-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.24
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,2-diol?

The IUPAC name of 3-(3-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,2-diol (CID 130186581) is 3-(3-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,2-diol.

What is the SMILES notation for 3-(3-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,2-diol?

The canonical SMILES for 3-(3-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,2-diol is Oc1c(-c2ccccc2F)ccc(-c2c(F)c(Br)cc3ccccc23)c1O.

What is the InChIKey of 3-(3-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,2-diol?

The InChIKey is SEPHSXKLGRYGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrF2O2/c23-17-11-12-5-1-2-6-13(12)19(20(17)25)16-10-9-15(21(26)22(16)27)14-7-3-4-8-18(14)24/h1-11,26-27H.

What are the key properties of 3-(3-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,2-diol?

3-(3-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,2-diol has a molecular weight of 427.24 g/mol, XLogP of 6.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,2-diol is sourced from PubChem (CID 130186581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130186581 — identifiers, structure, computed properties (public domain)

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