3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid

C11H10BrF3O4 — CID 61490443

IUPAC3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(Br)c1OCCOCC(F)(F)F
InChIInChI=1S/C11H10BrF3O4/c12-8-3-1-2-7(10(16)17)9(8)19-5-4-18-6-11(13,14)15/h1-3H,4-6H2,(H,16,17)
InChIKeyXDMWXHUOUMPCIK-UHFFFAOYSA-N
MW343.10 g/mol
LogP3.11
Rot. Bonds6

About 3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid

3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid (PubChem CID 61490443) has the molecular formula C11H10BrF3O4 and a molecular weight of 343.10 g/mol. Its IUPAC name is 3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
PubChem CID61490443
Molecular FormulaC11H10BrF3O4
Molecular Weight343.10 g/mol
Exact Mass341.97
IUPAC Name3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(Br)c1OCCOCC(F)(F)F
InChIInChI=1S/C11H10BrF3O4/c12-8-3-1-2-7(10(16)17)9(8)19-5-4-18-6-11(13,14)15/h1-3H,4-6H2,(H,16,17)
InChIKeyXDMWXHUOUMPCIK-UHFFFAOYSA-N
XLogP3.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.10
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 61391092
3-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 112612202
3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61492457
3-bromo-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 113326440
3-bromo-2-(2-butoxyethoxy)benzoic acid
CID 54956549
3-bromo-2-(2-hydroxyethoxy)benzoic acid
CID 61391225
3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde
CID 54962323
2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 82828919
3-bromo-2-(3-methoxypropoxy)benzoic acid
CID 61391132
2-methyl-3-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 82827120
1-(3-bromo-2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 106645011
3-bromo-2-(cyclopropylmethoxymethoxy)benzoic acid
CID 106929648

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid?
The IUPAC name of 3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid (CID 61490443) is 3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid.
What is the SMILES notation for 3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid?
The canonical SMILES for 3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid is O=C(O)c1cccc(Br)c1OCCOCC(F)(F)F.
What is the InChIKey of 3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid?
The InChIKey is XDMWXHUOUMPCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O4/c12-8-3-1-2-7(10(16)17)9(8)19-5-4-18-6-11(13,14)15/h1-3H,4-6H2,(H,16,17).
What are the key properties of 3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid?
3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid has a molecular weight of 343.10 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid is sourced from PubChem (CID 61490443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).