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

C12H8BrFO4 — CID 81322665

IUPAC2-[(3-bromo-5-fluorophenoxy)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1COc1cc(F)cc(Br)c1
InChIInChI=1S/C12H8BrFO4/c13-7-3-8(14)5-9(4-7)18-6-11-10(12(15)16)1-2-17-11/h1-5H,6H2,(H,15,16)
InChIKeyLCRKQOGZCINNMW-UHFFFAOYSA-N
MW315.09 g/mol
LogP3.46
Rot. Bonds4

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

2-[(3-bromo-5-fluorophenoxy)methyl]furan-3-carboxylic acid (PubChem CID 81322665) has the molecular formula C12H8BrFO4 and a molecular weight of 315.09 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenoxy)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenoxy)methyl]furan-3-carboxylic acid
PubChem CID81322665
Molecular FormulaC12H8BrFO4
Molecular Weight315.09 g/mol
Exact Mass313.96
IUPAC Name2-[(3-bromo-5-fluorophenoxy)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1COc1cc(F)cc(Br)c1
InChIInChI=1S/C12H8BrFO4/c13-7-3-8(14)5-9(4-7)18-6-11-10(12(15)16)1-2-17-11/h1-5H,6H2,(H,15,16)
InChIKeyLCRKQOGZCINNMW-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

2-[(4-bromo-3-methylphenoxy)methyl]furan-3-carboxylic acid
CID 83133234
2-[(3-chloro-4-fluorophenoxy)methyl]furan-3-carboxylic acid
CID 43477550
2-[(4-carboxyphenoxy)methyl]furan-3-carboxylic acid
CID 823830
5-[(3-bromo-5-fluorophenoxy)methyl]furan-3-carboxylic acid
CID 81322366
2-[(3,4-dichlorophenoxy)methyl]furan-3-carboxylic acid
CID 43419560
3-[(3-bromo-5-fluorophenoxy)methyl]thiophene-2-carboxylic acid
CID 81322068
2-[(4-acetylphenoxy)methyl]furan-3-carboxylic acid
CID 43419529
2-[2-[(3-bromo-5-fluorophenoxy)methyl]phenyl]acetic acid
CID 115460808
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]furan-3-carboxylic acid
CID 79416307
2-(3-bromo-5-fluorophenoxy)acetic acid
CID 81321991
2-[(2-bromo-4-chlorophenoxy)methyl]furan-3-carboxylic acid
CID 43394473
2-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-3-carboxylic acid
CID 115401481

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-fluorophenoxy)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(3-bromo-5-fluorophenoxy)methyl]furan-3-carboxylic acid (CID 81322665) is 2-[(3-bromo-5-fluorophenoxy)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenoxy)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(3-bromo-5-fluorophenoxy)methyl]furan-3-carboxylic acid is O=C(O)c1ccoc1COc1cc(F)cc(Br)c1.
What is the InChIKey of 2-[(3-bromo-5-fluorophenoxy)methyl]furan-3-carboxylic acid?
The InChIKey is LCRKQOGZCINNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFO4/c13-7-3-8(14)5-9(4-7)18-6-11-10(12(15)16)1-2-17-11/h1-5H,6H2,(H,15,16).
What are the key properties of 2-[(3-bromo-5-fluorophenoxy)methyl]furan-3-carboxylic acid?
2-[(3-bromo-5-fluorophenoxy)methyl]furan-3-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 2-[(3-bromo-5-fluorophenoxy)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 81322665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).