5-[(3-bromo-4-fluorophenoxy)methyl]furan-2-carboxylic acid

C12H8BrFO4 — CID 83233800

IUPAC5-[(3-bromo-4-fluorophenoxy)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(COc2ccc(F)c(Br)c2)o1
InChIInChI=1S/C12H8BrFO4/c13-9-5-7(1-3-10(9)14)17-6-8-2-4-11(18-8)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyOZJNWHHGWJVRLL-UHFFFAOYSA-N
MW315.09 g/mol
LogP3.46
Rot. Bonds4

About 5-[(3-bromo-4-fluorophenoxy)methyl]furan-2-carboxylic acid

5-[(3-bromo-4-fluorophenoxy)methyl]furan-2-carboxylic acid (PubChem CID 83233800) has the molecular formula C12H8BrFO4 and a molecular weight of 315.09 g/mol. Its IUPAC name is 5-[(3-bromo-4-fluorophenoxy)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-bromo-4-fluorophenoxy)methyl]furan-2-carboxylic acid
PubChem CID83233800
Molecular FormulaC12H8BrFO4
Molecular Weight315.09 g/mol
Exact Mass313.96
IUPAC Name5-[(3-bromo-4-fluorophenoxy)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(COc2ccc(F)c(Br)c2)o1
InChIInChI=1S/C12H8BrFO4/c13-9-5-7(1-3-10(9)14)17-6-8-2-4-11(18-8)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyOZJNWHHGWJVRLL-UHFFFAOYSA-N
XLogP3.46
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.09
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid
CID 725878
2-(3-bromo-4-fluorophenoxy)acetic acid
CID 83231542
2-bromo-4-[(4-bromophenyl)methoxy]-1-fluorobenzene
CID 83231614
2-[(3-bromo-4-fluorophenoxy)methyl]benzoic acid
CID 83233799
5-[[3-(2-aminoethylamino)phenoxy]methyl]furan-2-carboxylic acid
CID 117097680
2-[4-[(3-bromo-4-fluorophenoxy)methyl]phenyl]acetohydrazide
CID 105351576
5-[(3-bromo-4-fluorophenoxy)methyl]-3-methylfuran-2-carbohydrazide
CID 83234267
5-[(4-chlorophenoxy)methyl]furan-2-carboxylate
CID 4740544
5-[(2,5-dichlorophenoxy)methyl]furan-2-carboxylic acid
CID 725870
5-[(4-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid
CID 43806772
5-[(3-bromo-4-fluorophenoxy)methyl]furan-3-carbohydrazide
CID 83234772
5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 7015957

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-fluorophenoxy)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(3-bromo-4-fluorophenoxy)methyl]furan-2-carboxylic acid (CID 83233800) is 5-[(3-bromo-4-fluorophenoxy)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(3-bromo-4-fluorophenoxy)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(3-bromo-4-fluorophenoxy)methyl]furan-2-carboxylic acid is O=C(O)c1ccc(COc2ccc(F)c(Br)c2)o1.
What is the InChIKey of 5-[(3-bromo-4-fluorophenoxy)methyl]furan-2-carboxylic acid?
The InChIKey is OZJNWHHGWJVRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFO4/c13-9-5-7(1-3-10(9)14)17-6-8-2-4-11(18-8)12(15)16/h1-5H,6H2,(H,15,16).
What are the key properties of 5-[(3-bromo-4-fluorophenoxy)methyl]furan-2-carboxylic acid?
5-[(3-bromo-4-fluorophenoxy)methyl]furan-2-carboxylic acid has a molecular weight of 315.09 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-fluorophenoxy)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 83233800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).