3-[(2-bromo-4-chlorophenoxy)methyl]-2-fluorobenzoic acid

C14H9BrClFO3 — CID 107119677

IUPAC3-[(2-bromo-4-chlorophenoxy)methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(COc2ccc(Cl)cc2Br)c1F
InChIInChI=1S/C14H9BrClFO3/c15-11-6-9(16)4-5-12(11)20-7-8-2-1-3-10(13(8)17)14(18)19/h1-6H,7H2,(H,18,19)
InChIKeyLEIQNUQBDOOAIS-UHFFFAOYSA-N
MW359.58 g/mol
LogP4.52
Rot. Bonds4

About 3-[(2-bromo-4-chlorophenoxy)methyl]-2-fluorobenzoic acid

3-[(2-bromo-4-chlorophenoxy)methyl]-2-fluorobenzoic acid (PubChem CID 107119677) has the molecular formula C14H9BrClFO3 and a molecular weight of 359.58 g/mol. Its IUPAC name is 3-[(2-bromo-4-chlorophenoxy)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(2-bromo-4-chlorophenoxy)methyl]-2-fluorobenzoic acid
PubChem CID107119677
Molecular FormulaC14H9BrClFO3
Molecular Weight359.58 g/mol
Exact Mass357.94
IUPAC Name3-[(2-bromo-4-chlorophenoxy)methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(COc2ccc(Cl)cc2Br)c1F
InChIInChI=1S/C14H9BrClFO3/c15-11-6-9(16)4-5-12(11)20-7-8-2-1-3-10(13(8)17)14(18)19/h1-6H,7H2,(H,18,19)
InChIKeyLEIQNUQBDOOAIS-UHFFFAOYSA-N
XLogP4.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.58
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[(2,3-difluorophenyl)methoxy]benzoic acid
CID 60711645
2-bromo-4-chloro-1-[(2-fluorophenyl)methoxy]benzene
CID 146003855
2-[(2-bromo-4-fluorophenyl)methoxy]-5-chlorobenzoic acid
CID 43217717
4-[(2-bromo-4-chlorophenoxy)methyl]-3-chlorobenzoic acid
CID 102670133
3-[(2-ethylphenoxy)methyl]-2-fluorobenzoic acid
CID 107119721
5-chloro-2-[(2,4-dichlorophenyl)methoxy]benzoic acid
CID 8707091
2-bromo-4-(2-bromo-4-chlorophenoxy)-3-fluorobenzoic acid
CID 107540645
3-[(2-bromo-4-chlorophenoxy)methyl]furan-2-carboxylic acid
CID 43235621
2-[(2-bromo-4-chlorophenoxy)methyl]furan-3-carboxylic acid
CID 43394473
5-bromo-2-[(2,5-dichlorophenyl)methoxy]benzoic acid
CID 65317579
2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid
CID 54854905
3-[(4-chloro-2-fluorophenyl)methoxy]-2-methylbenzoic acid
CID 114847687

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-chlorophenoxy)methyl]-2-fluorobenzoic acid?
The IUPAC name of 3-[(2-bromo-4-chlorophenoxy)methyl]-2-fluorobenzoic acid (CID 107119677) is 3-[(2-bromo-4-chlorophenoxy)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[(2-bromo-4-chlorophenoxy)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[(2-bromo-4-chlorophenoxy)methyl]-2-fluorobenzoic acid is O=C(O)c1cccc(COc2ccc(Cl)cc2Br)c1F.
What is the InChIKey of 3-[(2-bromo-4-chlorophenoxy)methyl]-2-fluorobenzoic acid?
The InChIKey is LEIQNUQBDOOAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClFO3/c15-11-6-9(16)4-5-12(11)20-7-8-2-1-3-10(13(8)17)14(18)19/h1-6H,7H2,(H,18,19).
What are the key properties of 3-[(2-bromo-4-chlorophenoxy)methyl]-2-fluorobenzoic acid?
3-[(2-bromo-4-chlorophenoxy)methyl]-2-fluorobenzoic acid has a molecular weight of 359.58 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-chlorophenoxy)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 107119677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).