4-[(2-bromo-5-fluorophenyl)methoxy]-2-methylbenzoic acid

C15H12BrFO3 — CID 107671314

IUPAC4-[(2-bromo-5-fluorophenyl)methoxy]-2-methylbenzoic acid
SMILESCc1cc(OCc2cc(F)ccc2Br)ccc1C(=O)O
InChIInChI=1S/C15H12BrFO3/c1-9-6-12(3-4-13(9)15(18)19)20-8-10-7-11(17)2-5-14(10)16/h2-7H,8H2,1H3,(H,18,19)
InChIKeyKKAFBLDGWQATNU-UHFFFAOYSA-N
MW339.16 g/mol
LogP4.17
Rot. Bonds4

About 4-[(2-bromo-5-fluorophenyl)methoxy]-2-methylbenzoic acid

4-[(2-bromo-5-fluorophenyl)methoxy]-2-methylbenzoic acid (PubChem CID 107671314) has the molecular formula C15H12BrFO3 and a molecular weight of 339.16 g/mol. Its IUPAC name is 4-[(2-bromo-5-fluorophenyl)methoxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(2-bromo-5-fluorophenyl)methoxy]-2-methylbenzoic acid
PubChem CID107671314
Molecular FormulaC15H12BrFO3
Molecular Weight339.16 g/mol
Exact Mass338.00
IUPAC Name4-[(2-bromo-5-fluorophenyl)methoxy]-2-methylbenzoic acid
SMILESCc1cc(OCc2cc(F)ccc2Br)ccc1C(=O)O
InChIInChI=1S/C15H12BrFO3/c1-9-6-12(3-4-13(9)15(18)19)20-8-10-7-11(17)2-5-14(10)16/h2-7H,8H2,1H3,(H,18,19)
InChIKeyKKAFBLDGWQATNU-UHFFFAOYSA-N
XLogP4.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-2-[(4-fluoro-3-methylphenoxy)methyl]benzoic acid
CID 104637832
2-fluoro-4-[(5-fluoro-2-methylphenyl)methoxy]benzoic acid
CID 107675308
2-[(2-bromo-5-methoxyphenyl)methoxy]-4-fluorobenzoic acid
CID 107014577
2-[(2-bromo-5-fluorophenyl)methoxy]benzoic acid
CID 24699873
4-[(4-fluorophenoxy)methyl]-2-methylbenzoic acid
CID 117220532
2-bromo-5-[(2-cyano-5-fluorophenyl)methoxy]benzoic acid
CID 107905982
2-[(4-ethylphenoxy)methyl]-4-fluorobenzoic acid
CID 107908458
4-fluoro-2-[(6-methyl-3-pyridinyl)oxymethyl]benzoic acid
CID 104637795
3-[(2-bromo-5-fluorophenyl)methoxy]pyridine-4-carboxylic acid
CID 81446134
5-fluoro-2-[(4-methylphenoxy)methyl]benzoic acid
CID 63292702
2-[(4-bromo-3-methylphenoxy)methyl]-5-fluoroaniline
CID 83133849
4-[(5-bromothiophen-3-yl)methoxy]-2-methylbenzoic acid
CID 107671239

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-fluorophenyl)methoxy]-2-methylbenzoic acid?
The IUPAC name of 4-[(2-bromo-5-fluorophenyl)methoxy]-2-methylbenzoic acid (CID 107671314) is 4-[(2-bromo-5-fluorophenyl)methoxy]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(2-bromo-5-fluorophenyl)methoxy]-2-methylbenzoic acid?
The canonical SMILES for 4-[(2-bromo-5-fluorophenyl)methoxy]-2-methylbenzoic acid is Cc1cc(OCc2cc(F)ccc2Br)ccc1C(=O)O.
What is the InChIKey of 4-[(2-bromo-5-fluorophenyl)methoxy]-2-methylbenzoic acid?
The InChIKey is KKAFBLDGWQATNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFO3/c1-9-6-12(3-4-13(9)15(18)19)20-8-10-7-11(17)2-5-14(10)16/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 4-[(2-bromo-5-fluorophenyl)methoxy]-2-methylbenzoic acid?
4-[(2-bromo-5-fluorophenyl)methoxy]-2-methylbenzoic acid has a molecular weight of 339.16 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-fluorophenyl)methoxy]-2-methylbenzoic acid is sourced from PubChem (CID 107671314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).