3-bromo-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid

C12H12BrF3O4 — CID 63051967

IUPAC3-bromo-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCOCC(F)(F)F)c(Br)c1
InChIInChI=1S/C12H12BrF3O4/c13-9-6-8(11(17)18)2-3-10(9)20-5-1-4-19-7-12(14,15)16/h2-3,6H,1,4-5,7H2,(H,17,18)
InChIKeyXZBFZAKUFBXAIR-UHFFFAOYSA-N
MW357.12 g/mol
LogP3.50
Rot. Bonds7

About 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid

3-bromo-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid (PubChem CID 63051967) has the molecular formula C12H12BrF3O4 and a molecular weight of 357.12 g/mol. Its IUPAC name is 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
PubChem CID63051967
Molecular FormulaC12H12BrF3O4
Molecular Weight357.12 g/mol
Exact Mass355.99
IUPAC Name3-bromo-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCOCC(F)(F)F)c(Br)c1
InChIInChI=1S/C12H12BrF3O4/c13-9-6-8(11(17)18)2-3-10(9)20-5-1-4-19-7-12(14,15)16/h2-3,6H,1,4-5,7H2,(H,17,18)
InChIKeyXZBFZAKUFBXAIR-UHFFFAOYSA-N
XLogP3.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.12
LogP ≤ 53.50
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-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 104651426
3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 62034237
2-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 54961869
3-bromo-4-(3-phenoxypropoxy)benzoic acid
CID 60665421
5-iodo-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 82995562
4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 59581703
4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61492538
3-bromo-4-(2-cyclobutylethoxy)benzoic acid
CID 106206434
4-(2-acetyloxyethoxy)-3-bromobenzoic acid
CID 123879601
3-bromo-4-(8-methyl-7-oxonon-8-enoxy)benzoic acid
CID 54547953
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
CID 55206438
2-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]acetic acid
CID 80740396

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid?
The IUPAC name of 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid (CID 63051967) is 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid.
What is the SMILES notation for 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid?
The canonical SMILES for 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid is O=C(O)c1ccc(OCCCOCC(F)(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid?
The InChIKey is XZBFZAKUFBXAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O4/c13-9-6-8(11(17)18)2-3-10(9)20-5-1-4-19-7-12(14,15)16/h2-3,6H,1,4-5,7H2,(H,17,18).
What are the key properties of 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid?
3-bromo-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid has a molecular weight of 357.12 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid is sourced from PubChem (CID 63051967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).