5-(3-bromo-2-fluorobenzoyl)furan-2-carboxylic acid

C12H6BrFO4 — CID 107957479

IUPAC5-(3-bromo-2-fluorobenzoyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)c2cccc(Br)c2F)o1
InChIInChI=1S/C12H6BrFO4/c13-7-3-1-2-6(10(7)14)11(15)8-4-5-9(18-8)12(16)17/h1-5H,(H,16,17)
InChIKeyZFCANPXNFJNAFX-UHFFFAOYSA-N
MW313.08 g/mol
LogP3.11
Rot. Bonds3

About 5-(3-bromo-2-fluorobenzoyl)furan-2-carboxylic acid

5-(3-bromo-2-fluorobenzoyl)furan-2-carboxylic acid (PubChem CID 107957479) has the molecular formula C12H6BrFO4 and a molecular weight of 313.08 g/mol. Its IUPAC name is 5-(3-bromo-2-fluorobenzoyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-bromo-2-fluorobenzoyl)furan-2-carboxylic acid
PubChem CID107957479
Molecular FormulaC12H6BrFO4
Molecular Weight313.08 g/mol
Exact Mass311.94
IUPAC Name5-(3-bromo-2-fluorobenzoyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)c2cccc(Br)c2F)o1
InChIInChI=1S/C12H6BrFO4/c13-7-3-1-2-6(10(7)14)11(15)8-4-5-9(18-8)12(16)17/h1-5H,(H,16,17)
InChIKeyZFCANPXNFJNAFX-UHFFFAOYSA-N
XLogP3.11
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.08
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-2-fluorophenyl)-(7-methyl-1-benzofuran-2-yl)methanone
CID 107957391
5-(2-bromofuran-3-carbonyl)furan-2-carboxylic acid
CID 106946933
(3-bromo-2-fluorophenyl)-(2,3-difluoro-4-methylphenyl)methanone
CID 114020633
(3-bromo-2-fluorophenyl)-(4-propylphenyl)methanone
CID 107949654
(3-bromo-2-fluorophenyl)-(1H-pyrrol-2-yl)methanone
CID 107949876
(5-bromofuran-2-yl)-(2-fluoro-3-methoxyphenyl)methanone
CID 115792767
furan-2,5-dicarboxylic acid;indigane
CID 174700126
(4-amino-2-chlorophenyl)-(3-bromo-2-fluorophenyl)methanone
CID 114020550
(3-bromo-2-fluorophenyl)-(2,5-dichlorophenyl)methanone
CID 106647466
(3-bromo-2-fluorophenyl)-(2-tert-butylphenyl)methanone
CID 106647329
5-(5-chlorofuran-2-carbonyl)furan-2-carboxylic acid
CID 106946887
3-bromo-2-fluoro-N,N-dimethylbenzamide
CID 59375042

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-2-fluorobenzoyl)furan-2-carboxylic acid?
The IUPAC name of 5-(3-bromo-2-fluorobenzoyl)furan-2-carboxylic acid (CID 107957479) is 5-(3-bromo-2-fluorobenzoyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(3-bromo-2-fluorobenzoyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(3-bromo-2-fluorobenzoyl)furan-2-carboxylic acid is O=C(O)c1ccc(C(=O)c2cccc(Br)c2F)o1.
What is the InChIKey of 5-(3-bromo-2-fluorobenzoyl)furan-2-carboxylic acid?
The InChIKey is ZFCANPXNFJNAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrFO4/c13-7-3-1-2-6(10(7)14)11(15)8-4-5-9(18-8)12(16)17/h1-5H,(H,16,17).
What are the key properties of 5-(3-bromo-2-fluorobenzoyl)furan-2-carboxylic acid?
5-(3-bromo-2-fluorobenzoyl)furan-2-carboxylic acid has a molecular weight of 313.08 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-2-fluorobenzoyl)furan-2-carboxylic acid is sourced from PubChem (CID 107957479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).