3,5-dibromo-2-(2,2,2-trifluoroacetyl)oxybenzoic acid

C9H3Br2F3O4 — CID 154611991

IUPAC3,5-dibromo-2-(2,2,2-trifluoroacetyl)oxybenzoic acid
SMILESO=C(O)c1cc(Br)cc(Br)c1OC(=O)C(F)(F)F
InChIInChI=1S/C9H3Br2F3O4/c10-3-1-4(7(15)16)6(5(11)2-3)18-8(17)9(12,13)14/h1-2H,(H,15,16)
InChIKeyIVUJHGPAYVDWJK-UHFFFAOYSA-N
MW391.92 g/mol
LogP3.38
Rot. Bonds2

About 3,5-dibromo-2-(2,2,2-trifluoroacetyl)oxybenzoic acid

3,5-dibromo-2-(2,2,2-trifluoroacetyl)oxybenzoic acid (PubChem CID 154611991) has the molecular formula C9H3Br2F3O4 and a molecular weight of 391.92 g/mol. Its IUPAC name is 3,5-dibromo-2-(2,2,2-trifluoroacetyl)oxybenzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-(2,2,2-trifluoroacetyl)oxybenzoic acid
PubChem CID154611991
Molecular FormulaC9H3Br2F3O4
Molecular Weight391.92 g/mol
Exact Mass389.84
IUPAC Name3,5-dibromo-2-(2,2,2-trifluoroacetyl)oxybenzoic acid
SMILESO=C(O)c1cc(Br)cc(Br)c1OC(=O)C(F)(F)F
InChIInChI=1S/C9H3Br2F3O4/c10-3-1-4(7(15)16)6(5(11)2-3)18-8(17)9(12,13)14/h1-2H,(H,15,16)
InChIKeyIVUJHGPAYVDWJK-UHFFFAOYSA-N
XLogP3.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3,5-dibromo-2-(trifluoromethoxy)benzoic acid
CID 154611943
3,5-dibromo-2-methoxybenzoic acid
CID 643392
2-[3-[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid
CID 23252278
3,5-dibromo-2-(4-iodobutanoyloxy)benzoic acid
CID 154612020
3,5-dibromo-2-[(E)-4-[2,4-dibromo-6-(dihydroxymethyl)phenoxy]-4-oxobut-2-enoyl]oxybenzoic acid
CID 177194221
3,5-dibromo-2-propoxybenzoic acid
CID 8707159
3,5-dibromo-2-(3-ethyl-5-methylbenzoyl)oxybenzoic acid
CID 177194260
2-[3-[2-[2-[2-[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid
CID 100965336
8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carboxylic acid
CID 162117011
2,5-dibromobenzene-1,3-dicarboxylic acid
CID 22572011
5,7-dibromonaphthalene-1-carboxylic acid
CID 15169765
2-amino-5-bromo-3-(trifluoromethoxy)benzoic acid
CID 131364248

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-(2,2,2-trifluoroacetyl)oxybenzoic acid?
The IUPAC name of 3,5-dibromo-2-(2,2,2-trifluoroacetyl)oxybenzoic acid (CID 154611991) is 3,5-dibromo-2-(2,2,2-trifluoroacetyl)oxybenzoic acid.
What is the SMILES notation for 3,5-dibromo-2-(2,2,2-trifluoroacetyl)oxybenzoic acid?
The canonical SMILES for 3,5-dibromo-2-(2,2,2-trifluoroacetyl)oxybenzoic acid is O=C(O)c1cc(Br)cc(Br)c1OC(=O)C(F)(F)F.
What is the InChIKey of 3,5-dibromo-2-(2,2,2-trifluoroacetyl)oxybenzoic acid?
The InChIKey is IVUJHGPAYVDWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Br2F3O4/c10-3-1-4(7(15)16)6(5(11)2-3)18-8(17)9(12,13)14/h1-2H,(H,15,16).
What are the key properties of 3,5-dibromo-2-(2,2,2-trifluoroacetyl)oxybenzoic acid?
3,5-dibromo-2-(2,2,2-trifluoroacetyl)oxybenzoic acid has a molecular weight of 391.92 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-(2,2,2-trifluoroacetyl)oxybenzoic acid is sourced from PubChem (CID 154611991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).