[4-[(2-bromo-5-fluorophenyl)methylcarbamoyl]-2-formylphenyl]boronic acid

C15H12BBrFNO4 — CID 166430834

IUPAC[4-[(2-bromo-5-fluorophenyl)methylcarbamoyl]-2-formylphenyl]boronic acid
SMILESO=Cc1cc(C(=O)NCc2cc(F)ccc2Br)ccc1B(O)O
InChIInChI=1S/C15H12BBrFNO4/c17-14-4-2-12(18)6-10(14)7-19-15(21)9-1-3-13(16(22)23)11(5-9)8-20/h1-6,8,22-23H,7H2,(H,19,21)
InChIKeyONAGEJJTMAHMGF-UHFFFAOYSA-N
MW379.98 g/mol
LogP1.01
Rot. Bonds5

About [4-[(2-bromo-5-fluorophenyl)methylcarbamoyl]-2-formylphenyl]boronic acid

[4-[(2-bromo-5-fluorophenyl)methylcarbamoyl]-2-formylphenyl]boronic acid (PubChem CID 166430834) has the molecular formula C15H12BBrFNO4 and a molecular weight of 379.98 g/mol. Its IUPAC name is [4-[(2-bromo-5-fluorophenyl)methylcarbamoyl]-2-formylphenyl]boronic acid.

Molecular Properties

Compound Name[4-[(2-bromo-5-fluorophenyl)methylcarbamoyl]-2-formylphenyl]boronic acid
PubChem CID166430834
Molecular FormulaC15H12BBrFNO4
Molecular Weight379.98 g/mol
Exact Mass379.00
IUPAC Name[4-[(2-bromo-5-fluorophenyl)methylcarbamoyl]-2-formylphenyl]boronic acid
SMILESO=Cc1cc(C(=O)NCc2cc(F)ccc2Br)ccc1B(O)O
InChIInChI=1S/C15H12BBrFNO4/c17-14-4-2-12(18)6-10(14)7-19-15(21)9-1-3-13(16(22)23)11(5-9)8-20/h1-6,8,22-23H,7H2,(H,19,21)
InChIKeyONAGEJJTMAHMGF-UHFFFAOYSA-N
XLogP1.01
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.98
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromo-5-fluorophenyl)methyl]-6-fluoropyridine-3-carboxamide
CID 63978201
4-[4-[(2-bromo-5-fluorophenyl)methylcarbamoyl]phenoxy]benzamide
CID 56548854
3-bromo-N-[(2,5-difluorophenyl)methyl]-4-methoxybenzamide
CID 63372843
N-[(2-bromo-5-fluorophenyl)methyl]butanamide
CID 61062956
2-bromo-N-[(2-bromo-5-fluorophenyl)methyl]acetamide
CID 63679531
[2-formyl-4-[[5-(trifluoromethyl)-1,3-oxazol-4-yl]methylcarbamoyl]phenyl]boronic acid
CID 166432437
[4-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazol-3-yl)methylcarbamoyl]-2-formylphenyl]boronic acid
CID 166432415
N-[(2-bromo-5-fluorophenyl)methyl]-2-chloropropanamide
CID 61017025
(2-bromo-5-fluorophenyl)methanol;[4-fluoro-2-(hydroxymethyl)phenyl]boronic acid
CID 161123458
N-[(2-bromo-5-fluorophenyl)methyl]-2-(2-methoxyphenyl)acetamide
CID 55900087
5-bromo-N-[(2-bromo-5-fluorophenyl)methyl]pyridine-2-carboxamide
CID 62954591
3-amino-N-[(2-bromo-5-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide
CID 64524304

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromo-5-fluorophenyl)methylcarbamoyl]-2-formylphenyl]boronic acid?
The IUPAC name of [4-[(2-bromo-5-fluorophenyl)methylcarbamoyl]-2-formylphenyl]boronic acid (CID 166430834) is [4-[(2-bromo-5-fluorophenyl)methylcarbamoyl]-2-formylphenyl]boronic acid.
What is the SMILES notation for [4-[(2-bromo-5-fluorophenyl)methylcarbamoyl]-2-formylphenyl]boronic acid?
The canonical SMILES for [4-[(2-bromo-5-fluorophenyl)methylcarbamoyl]-2-formylphenyl]boronic acid is O=Cc1cc(C(=O)NCc2cc(F)ccc2Br)ccc1B(O)O.
What is the InChIKey of [4-[(2-bromo-5-fluorophenyl)methylcarbamoyl]-2-formylphenyl]boronic acid?
The InChIKey is ONAGEJJTMAHMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BBrFNO4/c17-14-4-2-12(18)6-10(14)7-19-15(21)9-1-3-13(16(22)23)11(5-9)8-20/h1-6,8,22-23H,7H2,(H,19,21).
What are the key properties of [4-[(2-bromo-5-fluorophenyl)methylcarbamoyl]-2-formylphenyl]boronic acid?
[4-[(2-bromo-5-fluorophenyl)methylcarbamoyl]-2-formylphenyl]boronic acid has a molecular weight of 379.98 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromo-5-fluorophenyl)methylcarbamoyl]-2-formylphenyl]boronic acid is sourced from PubChem (CID 166430834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).