4-bromo-2-(5-fluoro-2-methylphenoxy)benzoic acid

C14H10BrFO3 — CID 102987538

IUPAC4-bromo-2-(5-fluoro-2-methylphenoxy)benzoic acid
SMILESCc1ccc(F)cc1Oc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C14H10BrFO3/c1-8-2-4-10(16)7-12(8)19-13-6-9(15)3-5-11(13)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeyBGOBOULORLSVJE-UHFFFAOYSA-N
MW325.13 g/mol
LogP4.39
Rot. Bonds3

About 4-bromo-2-(5-fluoro-2-methylphenoxy)benzoic acid

4-bromo-2-(5-fluoro-2-methylphenoxy)benzoic acid (PubChem CID 102987538) has the molecular formula C14H10BrFO3 and a molecular weight of 325.13 g/mol. Its IUPAC name is 4-bromo-2-(5-fluoro-2-methylphenoxy)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(5-fluoro-2-methylphenoxy)benzoic acid
PubChem CID102987538
Molecular FormulaC14H10BrFO3
Molecular Weight325.13 g/mol
Exact Mass323.98
IUPAC Name4-bromo-2-(5-fluoro-2-methylphenoxy)benzoic acid
SMILESCc1ccc(F)cc1Oc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C14H10BrFO3/c1-8-2-4-10(16)7-12(8)19-13-6-9(15)3-5-11(13)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeyBGOBOULORLSVJE-UHFFFAOYSA-N
XLogP4.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.13
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-2-(2-methyl-5-nitrophenoxy)benzoic acid
CID 107016608
5-bromo-2-(5-fluoro-2-methylphenoxy)benzenecarbothioamide
CID 102981778
4-bromo-2-(4-chloro-2-methylphenoxy)benzoic acid
CID 43364863
5-bromo-2-(5-fluoro-2-methylphenoxy)aniline
CID 102980259
[2-(5-bromo-2-methylphenoxy)-5-fluorophenyl]methanol
CID 107284920
4-bromo-2-(3-bromo-4-fluorophenoxy)benzoic acid
CID 83234465
4-bromo-2-(2-bromo-4-methoxyphenoxy)benzoic acid
CID 104707938
1-[2-(5-bromo-2-methylphenoxy)phenyl]ethanone
CID 107284751
1-[4-bromo-2-(4-fluorophenoxy)phenyl]ethanone
CID 82966600
4-bromo-2-(2-propan-2-ylphenoxy)benzoic acid
CID 43364865
1-[4-bromo-2-(5-chloro-2-methylphenoxy)phenyl]ethanone
CID 82971454
5-bromo-2-(5-fluoro-2-methylphenoxy)-N'-hydroxybenzenecarboximidamide
CID 102981960

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(5-fluoro-2-methylphenoxy)benzoic acid?
The IUPAC name of 4-bromo-2-(5-fluoro-2-methylphenoxy)benzoic acid (CID 102987538) is 4-bromo-2-(5-fluoro-2-methylphenoxy)benzoic acid.
What is the SMILES notation for 4-bromo-2-(5-fluoro-2-methylphenoxy)benzoic acid?
The canonical SMILES for 4-bromo-2-(5-fluoro-2-methylphenoxy)benzoic acid is Cc1ccc(F)cc1Oc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-(5-fluoro-2-methylphenoxy)benzoic acid?
The InChIKey is BGOBOULORLSVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFO3/c1-8-2-4-10(16)7-12(8)19-13-6-9(15)3-5-11(13)14(17)18/h2-7H,1H3,(H,17,18).
What are the key properties of 4-bromo-2-(5-fluoro-2-methylphenoxy)benzoic acid?
4-bromo-2-(5-fluoro-2-methylphenoxy)benzoic acid has a molecular weight of 325.13 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(5-fluoro-2-methylphenoxy)benzoic acid is sourced from PubChem (CID 102987538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).