(4-bromo-1-fluoronaphthalen-2-yl)-methylborinic acid

C11H9BBrFO — CID 161158455

IUPAC(4-bromo-1-fluoronaphthalen-2-yl)-methylborinic acid
SMILESCB(O)c1cc(Br)c2ccccc2c1F
InChIInChI=1S/C11H9BBrFO/c1-12(15)9-6-10(13)7-4-2-3-5-8(7)11(9)14/h2-6,15H,1H3
InChIKeyGTKOKXHQBJEHEO-UHFFFAOYSA-N
MW266.91 g/mol
LogP2.56
Rot. Bonds1

About (4-bromo-1-fluoronaphthalen-2-yl)-methylborinic acid

(4-bromo-1-fluoronaphthalen-2-yl)-methylborinic acid (PubChem CID 161158455) has the molecular formula C11H9BBrFO and a molecular weight of 266.91 g/mol. Its IUPAC name is (4-bromo-1-fluoronaphthalen-2-yl)-methylborinic acid.

Molecular Properties

Compound Name(4-bromo-1-fluoronaphthalen-2-yl)-methylborinic acid
PubChem CID161158455
Molecular FormulaC11H9BBrFO
Molecular Weight266.91 g/mol
Exact Mass265.99
IUPAC Name(4-bromo-1-fluoronaphthalen-2-yl)-methylborinic acid
SMILESCB(O)c1cc(Br)c2ccccc2c1F
InChIInChI=1S/C11H9BBrFO/c1-12(15)9-6-10(13)7-4-2-3-5-8(7)11(9)14/h2-6,15H,1H3
InChIKeyGTKOKXHQBJEHEO-UHFFFAOYSA-N
XLogP2.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.91
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-fluoronaphthalen-2-yl)-methylborinic acid?
The IUPAC name of (4-bromo-1-fluoronaphthalen-2-yl)-methylborinic acid (CID 161158455) is (4-bromo-1-fluoronaphthalen-2-yl)-methylborinic acid.
What is the SMILES notation for (4-bromo-1-fluoronaphthalen-2-yl)-methylborinic acid?
The canonical SMILES for (4-bromo-1-fluoronaphthalen-2-yl)-methylborinic acid is CB(O)c1cc(Br)c2ccccc2c1F.
What is the InChIKey of (4-bromo-1-fluoronaphthalen-2-yl)-methylborinic acid?
The InChIKey is GTKOKXHQBJEHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BBrFO/c1-12(15)9-6-10(13)7-4-2-3-5-8(7)11(9)14/h2-6,15H,1H3.
What are the key properties of (4-bromo-1-fluoronaphthalen-2-yl)-methylborinic acid?
(4-bromo-1-fluoronaphthalen-2-yl)-methylborinic acid has a molecular weight of 266.91 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-fluoronaphthalen-2-yl)-methylborinic acid is sourced from PubChem (CID 161158455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).