2-(3-bromo-5-fluorophenoxy)-5-methylbenzoic acid

C14H10BrFO3 — CID 81331429

IUPAC2-(3-bromo-5-fluorophenoxy)-5-methylbenzoic acid
SMILESCc1ccc(Oc2cc(F)cc(Br)c2)c(C(=O)O)c1
InChIInChI=1S/C14H10BrFO3/c1-8-2-3-13(12(4-8)14(17)18)19-11-6-9(15)5-10(16)7-11/h2-7H,1H3,(H,17,18)
InChIKeySDZVYGNCTGMIJG-UHFFFAOYSA-N
MW325.13 g/mol
LogP4.39
Rot. Bonds3

About 2-(3-bromo-5-fluorophenoxy)-5-methylbenzoic acid

2-(3-bromo-5-fluorophenoxy)-5-methylbenzoic acid (PubChem CID 81331429) has the molecular formula C14H10BrFO3 and a molecular weight of 325.13 g/mol. Its IUPAC name is 2-(3-bromo-5-fluorophenoxy)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(3-bromo-5-fluorophenoxy)-5-methylbenzoic acid
PubChem CID81331429
Molecular FormulaC14H10BrFO3
Molecular Weight325.13 g/mol
Exact Mass323.98
IUPAC Name2-(3-bromo-5-fluorophenoxy)-5-methylbenzoic acid
SMILESCc1ccc(Oc2cc(F)cc(Br)c2)c(C(=O)O)c1
InChIInChI=1S/C14H10BrFO3/c1-8-2-3-13(12(4-8)14(17)18)19-11-6-9(15)5-10(16)7-11/h2-7H,1H3,(H,17,18)
InChIKeySDZVYGNCTGMIJG-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

2-(4-fluorophenoxy)-5-methylbenzoic acid
CID 22767862
2-(3-bromo-5-fluorophenoxy)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107930240
2-(3,5-dimethylphenoxy)-5-methylbenzoic acid
CID 55192437
3-(3-bromo-5-fluorophenoxy)-2-nitrobenzoic acid
CID 115541075
2-(3-bromo-5-fluorophenoxy)-5-methylbenzonitrile
CID 107928233
2-(5-fluoropyrimidin-2-yl)oxy-5-methylbenzoic acid
CID 104606523
2-(3-bromo-5-fluorophenoxy)benzamide
CID 81331712
2-(3-bromo-5-fluorophenoxy)-4-methylbenzenecarboximidamide
CID 81332379
2-(3-bromo-5-fluorophenoxy)-6-fluorobenzoic acid
CID 81326096
[2-(3-bromo-5-fluorophenoxy)-4-methylphenyl]methanamine
CID 81322221
5-bromo-2-(3-fluoro-5-nitrophenoxy)benzoic acid
CID 104629583
2-[3-(3-bromo-5-fluorophenoxy)-4-methylphenyl]acetic acid
CID 21079732

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluorophenoxy)-5-methylbenzoic acid?
The IUPAC name of 2-(3-bromo-5-fluorophenoxy)-5-methylbenzoic acid (CID 81331429) is 2-(3-bromo-5-fluorophenoxy)-5-methylbenzoic acid.
What is the SMILES notation for 2-(3-bromo-5-fluorophenoxy)-5-methylbenzoic acid?
The canonical SMILES for 2-(3-bromo-5-fluorophenoxy)-5-methylbenzoic acid is Cc1ccc(Oc2cc(F)cc(Br)c2)c(C(=O)O)c1.
What is the InChIKey of 2-(3-bromo-5-fluorophenoxy)-5-methylbenzoic acid?
The InChIKey is SDZVYGNCTGMIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFO3/c1-8-2-3-13(12(4-8)14(17)18)19-11-6-9(15)5-10(16)7-11/h2-7H,1H3,(H,17,18).
What are the key properties of 2-(3-bromo-5-fluorophenoxy)-5-methylbenzoic acid?
2-(3-bromo-5-fluorophenoxy)-5-methylbenzoic 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 2-(3-bromo-5-fluorophenoxy)-5-methylbenzoic acid is sourced from PubChem (CID 81331429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).