3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid

C15H9BrClF3O3 — CID 155154174

IUPAC3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cc(Br)cc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C15H9BrClF3O3/c16-11-4-8(3-9(5-11)14(21)22)7-23-13-2-1-10(6-12(13)17)15(18,19)20/h1-6H,7H2,(H,21,22)
InChIKeyYDKDTNVRKRYGIM-UHFFFAOYSA-N
MW409.59 g/mol
LogP5.40
Rot. Bonds4

About 3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid

3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid (PubChem CID 155154174) has the molecular formula C15H9BrClF3O3 and a molecular weight of 409.59 g/mol. Its IUPAC name is 3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid
PubChem CID155154174
Molecular FormulaC15H9BrClF3O3
Molecular Weight409.59 g/mol
Exact Mass407.94
IUPAC Name3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cc(Br)cc(COc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C15H9BrClF3O3/c16-11-4-8(3-9(5-11)14(21)22)7-23-13-2-1-10(6-12(13)17)15(18,19)20/h1-6H,7H2,(H,21,22)
InChIKeyYDKDTNVRKRYGIM-UHFFFAOYSA-N
XLogP5.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.59
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid (CID 155154174) is 3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid is O=C(O)c1cc(Br)cc(COc2ccc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The InChIKey is YDKDTNVRKRYGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClF3O3/c16-11-4-8(3-9(5-11)14(21)22)7-23-13-2-1-10(6-12(13)17)15(18,19)20/h1-6H,7H2,(H,21,22).
What are the key properties of 3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid?
3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid has a molecular weight of 409.59 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 155154174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).