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

C22H13BrF2O2 — CID 130186581

IUPAC3-(3-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,2-diol
SMILESOc1c(-c2ccccc2F)ccc(-c2c(F)c(Br)cc3ccccc23)c1O
InChIInChI=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
InChIKeySEPHSXKLGRYGAM-UHFFFAOYSA-N
MW427.24 g/mol
LogP6.63
Rot. Bonds2

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 Name3-(3-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,2-diol
PubChem CID130186581
Molecular FormulaC22H13BrF2O2
Molecular Weight427.24 g/mol
Exact Mass426.01
IUPAC Name3-(3-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,2-diol
SMILESOc1c(-c2ccccc2F)ccc(-c2c(F)c(Br)cc3ccccc23)c1O
InChIInChI=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
InChIKeySEPHSXKLGRYGAM-UHFFFAOYSA-N
XLogP6.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.24
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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).