3-bromo-4-(2-fluoro-3-methylphenoxy)benzoic acid

C14H10BrFO3 — CID 107661525

IUPAC3-bromo-4-(2-fluoro-3-methylphenoxy)benzoic acid
SMILESCc1cccc(Oc2ccc(C(=O)O)cc2Br)c1F
InChIInChI=1S/C14H10BrFO3/c1-8-3-2-4-12(13(8)16)19-11-6-5-9(14(17)18)7-10(11)15/h2-7H,1H3,(H,17,18)
InChIKeyJREQQCBHDGHWBC-UHFFFAOYSA-N
MW325.13 g/mol
LogP4.39
Rot. Bonds3

About 3-bromo-4-(2-fluoro-3-methylphenoxy)benzoic acid

3-bromo-4-(2-fluoro-3-methylphenoxy)benzoic acid (PubChem CID 107661525) has the molecular formula C14H10BrFO3 and a molecular weight of 325.13 g/mol. Its IUPAC name is 3-bromo-4-(2-fluoro-3-methylphenoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(2-fluoro-3-methylphenoxy)benzoic acid
PubChem CID107661525
Molecular FormulaC14H10BrFO3
Molecular Weight325.13 g/mol
Exact Mass323.98
IUPAC Name3-bromo-4-(2-fluoro-3-methylphenoxy)benzoic acid
SMILESCc1cccc(Oc2ccc(C(=O)O)cc2Br)c1F
InChIInChI=1S/C14H10BrFO3/c1-8-3-2-4-12(13(8)16)19-11-6-5-9(14(17)18)7-10(11)15/h2-7H,1H3,(H,17,18)
InChIKeyJREQQCBHDGHWBC-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

3-bromo-4-(3-methylphenoxy)benzoic acid
CID 82801842
3-bromo-4-(3-fluorophenoxy)benzoic acid
CID 69417763
3-bromo-4-(2-ethoxyphenoxy)benzoic acid
CID 82800711
3-bromo-4-(2-fluoro-3-methylphenoxy)benzonitrile
CID 107658057
3-bromo-4-[2-(hydroxymethyl)phenoxy]benzoic acid
CID 82801751
2-(2-fluoro-3-methylphenoxy)-6-methylpyridine-4-carboxylic acid
CID 107656799
3-bromo-4-(2-butan-2-ylphenoxy)benzoic acid
CID 82789766
3-(2-bromo-4-methylphenoxy)benzoic acid
CID 63941894
4-amino-2-(2-fluoro-3-methylphenoxy)benzoic acid
CID 107660000
2-bromo-4-(2-bromo-4-methylphenoxy)-3-fluorobenzoic acid
CID 107540684
3-[(2-fluoro-3-methylphenoxy)methyl]benzoic acid
CID 113435752
3-bromo-4-(3-hydroxy-2-methylphenoxy)benzamide
CID 82800403

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-fluoro-3-methylphenoxy)benzoic acid?
The IUPAC name of 3-bromo-4-(2-fluoro-3-methylphenoxy)benzoic acid (CID 107661525) is 3-bromo-4-(2-fluoro-3-methylphenoxy)benzoic acid.
What is the SMILES notation for 3-bromo-4-(2-fluoro-3-methylphenoxy)benzoic acid?
The canonical SMILES for 3-bromo-4-(2-fluoro-3-methylphenoxy)benzoic acid is Cc1cccc(Oc2ccc(C(=O)O)cc2Br)c1F.
What is the InChIKey of 3-bromo-4-(2-fluoro-3-methylphenoxy)benzoic acid?
The InChIKey is JREQQCBHDGHWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFO3/c1-8-3-2-4-12(13(8)16)19-11-6-5-9(14(17)18)7-10(11)15/h2-7H,1H3,(H,17,18).
What are the key properties of 3-bromo-4-(2-fluoro-3-methylphenoxy)benzoic acid?
3-bromo-4-(2-fluoro-3-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 3-bromo-4-(2-fluoro-3-methylphenoxy)benzoic acid is sourced from PubChem (CID 107661525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).