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

C13H7BrClFO3 — CID 62946581

IUPAC4-(4-bromo-2-fluorophenoxy)-2-chlorobenzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(Br)cc2F)cc1Cl
InChIInChI=1S/C13H7BrClFO3/c14-7-1-4-12(11(16)5-7)19-8-2-3-9(13(17)18)10(15)6-8/h1-6H,(H,17,18)
InChIKeyRNWCYTNOZCNCNH-UHFFFAOYSA-N
MW345.55 g/mol
LogP4.73
Rot. Bonds3

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

4-(4-bromo-2-fluorophenoxy)-2-chlorobenzoic acid (PubChem CID 62946581) has the molecular formula C13H7BrClFO3 and a molecular weight of 345.55 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenoxy)-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenoxy)-2-chlorobenzoic acid
PubChem CID62946581
Molecular FormulaC13H7BrClFO3
Molecular Weight345.55 g/mol
Exact Mass343.93
IUPAC Name4-(4-bromo-2-fluorophenoxy)-2-chlorobenzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(Br)cc2F)cc1Cl
InChIInChI=1S/C13H7BrClFO3/c14-7-1-4-12(11(16)5-7)19-8-2-3-9(13(17)18)10(15)6-8/h1-6H,(H,17,18)
InChIKeyRNWCYTNOZCNCNH-UHFFFAOYSA-N
XLogP4.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.55
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-(3-chloro-4-fluorophenoxy)benzoic acid
CID 114896165
4-(4-bromo-2-fluorophenoxy)-2-methylbenzoic acid
CID 62136646
4-(5-bromo-2-fluorophenoxy)-2-chlorobenzamide
CID 114673153
4-(3-bromophenoxy)-2-chlorobenzoic acid
CID 63512624
2-chloro-4-(4-chloro-3-fluorophenoxy)benzoic acid
CID 82726948
4-bromo-2-(3-bromo-4-fluorophenoxy)benzoic acid
CID 83234465
2-chloro-4-(2-chlorophenoxy)benzoic acid
CID 62946411
2-chloro-4-(3-fluoro-4-methylphenoxy)benzoic acid
CID 107171000
4-(5-bromo-2-cyanophenoxy)-2-fluorobenzoic acid
CID 107677496
2-(4-bromophenoxy)-4-chlorobenzoic acid
CID 55225362
(4-bromo-2-fluorophenyl)-(2-chloro-4-methoxyphenyl)methanone
CID 43561646
4-(4-bromo-3,5-dimethylphenoxy)-2-chlorobenzoic acid
CID 107726797

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluorophenoxy)-2-chlorobenzoic acid?
The IUPAC name of 4-(4-bromo-2-fluorophenoxy)-2-chlorobenzoic acid (CID 62946581) is 4-(4-bromo-2-fluorophenoxy)-2-chlorobenzoic acid.
What is the SMILES notation for 4-(4-bromo-2-fluorophenoxy)-2-chlorobenzoic acid?
The canonical SMILES for 4-(4-bromo-2-fluorophenoxy)-2-chlorobenzoic acid is O=C(O)c1ccc(Oc2ccc(Br)cc2F)cc1Cl.
What is the InChIKey of 4-(4-bromo-2-fluorophenoxy)-2-chlorobenzoic acid?
The InChIKey is RNWCYTNOZCNCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClFO3/c14-7-1-4-12(11(16)5-7)19-8-2-3-9(13(17)18)10(15)6-8/h1-6H,(H,17,18).
What are the key properties of 4-(4-bromo-2-fluorophenoxy)-2-chlorobenzoic acid?
4-(4-bromo-2-fluorophenoxy)-2-chlorobenzoic acid has a molecular weight of 345.55 g/mol, XLogP of 4.73, 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-chlorobenzoic acid is sourced from PubChem (CID 62946581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).