4-(4-bromo-2-fluorophenoxy)-2-methylbenzoic acid

C14H10BrFO3 — CID 62136646

IUPAC4-(4-bromo-2-fluorophenoxy)-2-methylbenzoic acid
SMILESCc1cc(Oc2ccc(Br)cc2F)ccc1C(=O)O
InChIInChI=1S/C14H10BrFO3/c1-8-6-10(3-4-11(8)14(17)18)19-13-5-2-9(15)7-12(13)16/h2-7H,1H3,(H,17,18)
InChIKeyKQUKWMWGORYECL-UHFFFAOYSA-N
MW325.13 g/mol
LogP4.39
Rot. Bonds3

About 4-(4-bromo-2-fluorophenoxy)-2-methylbenzoic acid

4-(4-bromo-2-fluorophenoxy)-2-methylbenzoic acid (PubChem CID 62136646) has the molecular formula C14H10BrFO3 and a molecular weight of 325.13 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenoxy)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenoxy)-2-methylbenzoic acid
PubChem CID62136646
Molecular FormulaC14H10BrFO3
Molecular Weight325.13 g/mol
Exact Mass323.98
IUPAC Name4-(4-bromo-2-fluorophenoxy)-2-methylbenzoic acid
SMILESCc1cc(Oc2ccc(Br)cc2F)ccc1C(=O)O
InChIInChI=1S/C14H10BrFO3/c1-8-6-10(3-4-11(8)14(17)18)19-13-5-2-9(15)7-12(13)16/h2-7H,1H3,(H,17,18)
InChIKeyKQUKWMWGORYECL-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-(4-bromo-2-fluorophenoxy)-2-chlorobenzoic acid
CID 62946581
4-(4-bromo-2-fluorophenoxy)-2-methylaniline
CID 43436412
4-(2-bromo-4-chlorophenoxy)-2-methylbenzoic acid
CID 63534811
4-(3-bromo-4-cyano-2-fluorophenoxy)-2-methylbenzoic acid
CID 107672641
4-bromo-2-(3-bromo-4-fluorophenoxy)benzoic acid
CID 83234465
5-bromo-2-(3-chloro-4-fluorophenoxy)benzoic acid
CID 114896165
2-methyl-4-(2-methylphenoxy)benzoic acid
CID 62135465
5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid
CID 114896153
2-[4-(4-bromo-2-fluorophenoxy)-2-fluorophenoxy]butanoic acid
CID 57100137
1-[3-(4-bromo-2-fluorophenoxy)phenyl]ethanone
CID 79167211
2-bromo-4-(2-fluoro-5-methylphenoxy)benzoic acid
CID 107282560
4-[4-(4-bromo-2-fluorophenoxy)phenyl]but-3-en-2-one
CID 4712647

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluorophenoxy)-2-methylbenzoic acid?
The IUPAC name of 4-(4-bromo-2-fluorophenoxy)-2-methylbenzoic acid (CID 62136646) is 4-(4-bromo-2-fluorophenoxy)-2-methylbenzoic acid.
What is the SMILES notation for 4-(4-bromo-2-fluorophenoxy)-2-methylbenzoic acid?
The canonical SMILES for 4-(4-bromo-2-fluorophenoxy)-2-methylbenzoic acid is Cc1cc(Oc2ccc(Br)cc2F)ccc1C(=O)O.
What is the InChIKey of 4-(4-bromo-2-fluorophenoxy)-2-methylbenzoic acid?
The InChIKey is KQUKWMWGORYECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFO3/c1-8-6-10(3-4-11(8)14(17)18)19-13-5-2-9(15)7-12(13)16/h2-7H,1H3,(H,17,18).
What are the key properties of 4-(4-bromo-2-fluorophenoxy)-2-methylbenzoic acid?
4-(4-bromo-2-fluorophenoxy)-2-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 4-(4-bromo-2-fluorophenoxy)-2-methylbenzoic acid is sourced from PubChem (CID 62136646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).