4-bromo-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid

C15H10BrF3O5 — CID 154645150

IUPAC4-bromo-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid
SMILESCOc1cc(OC(F)(F)F)ccc1Oc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C15H10BrF3O5/c1-22-13-7-9(24-15(17,18)19)3-5-11(13)23-12-6-8(16)2-4-10(12)14(20)21/h2-7H,1H3,(H,20,21)
InChIKeyIHXIRSSTCYCEPG-UHFFFAOYSA-N
MW407.14 g/mol
LogP4.85
Rot. Bonds5

About 4-bromo-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid

4-bromo-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid (PubChem CID 154645150) has the molecular formula C15H10BrF3O5 and a molecular weight of 407.14 g/mol. Its IUPAC name is 4-bromo-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid
PubChem CID154645150
Molecular FormulaC15H10BrF3O5
Molecular Weight407.14 g/mol
Exact Mass405.97
IUPAC Name4-bromo-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid
SMILESCOc1cc(OC(F)(F)F)ccc1Oc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C15H10BrF3O5/c1-22-13-7-9(24-15(17,18)19)3-5-11(13)23-12-6-8(16)2-4-10(12)14(20)21/h2-7H,1H3,(H,20,21)
InChIKeyIHXIRSSTCYCEPG-UHFFFAOYSA-N
XLogP4.85
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.14
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid?
The IUPAC name of 4-bromo-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid (CID 154645150) is 4-bromo-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid.
What is the SMILES notation for 4-bromo-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid?
The canonical SMILES for 4-bromo-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid is COc1cc(OC(F)(F)F)ccc1Oc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid?
The InChIKey is IHXIRSSTCYCEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3O5/c1-22-13-7-9(24-15(17,18)19)3-5-11(13)23-12-6-8(16)2-4-10(12)14(20)21/h2-7H,1H3,(H,20,21).
What are the key properties of 4-bromo-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid?
4-bromo-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid has a molecular weight of 407.14 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid is sourced from PubChem (CID 154645150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).