3-bromo-2-(4,4,4-trifluorobutoxy)benzoic acid

C11H10BrF3O3 — CID 113326440

IUPAC3-bromo-2-(4,4,4-trifluorobutoxy)benzoic acid
SMILESO=C(O)c1cccc(Br)c1OCCCC(F)(F)F
InChIInChI=1S/C11H10BrF3O3/c12-8-4-1-3-7(10(16)17)9(8)18-6-2-5-11(13,14)15/h1,3-4H,2,5-6H2,(H,16,17)
InChIKeyHIZNPUIILUUNIN-UHFFFAOYSA-N
MW327.10 g/mol
LogP3.87
Rot. Bonds5

About 3-bromo-2-(4,4,4-trifluorobutoxy)benzoic acid

3-bromo-2-(4,4,4-trifluorobutoxy)benzoic acid (PubChem CID 113326440) has the molecular formula C11H10BrF3O3 and a molecular weight of 327.10 g/mol. Its IUPAC name is 3-bromo-2-(4,4,4-trifluorobutoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-(4,4,4-trifluorobutoxy)benzoic acid
PubChem CID113326440
Molecular FormulaC11H10BrF3O3
Molecular Weight327.10 g/mol
Exact Mass325.98
IUPAC Name3-bromo-2-(4,4,4-trifluorobutoxy)benzoic acid
SMILESO=C(O)c1cccc(Br)c1OCCCC(F)(F)F
InChIInChI=1S/C11H10BrF3O3/c12-8-4-1-3-7(10(16)17)9(8)18-6-2-5-11(13,14)15/h1,3-4H,2,5-6H2,(H,16,17)
InChIKeyHIZNPUIILUUNIN-UHFFFAOYSA-N
XLogP3.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.10
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61490443
3-bromo-2-(2-hydroxyethoxy)benzoic acid
CID 61391225
3-bromo-2-(3-methoxypropoxy)benzoic acid
CID 61391132
3-bromo-2-(2-butoxyethoxy)benzoic acid
CID 54956549
1-(3,3,3-trifluoropropoxy)naphthalene-2-carboxylic acid
CID 62034235
2-amino-3-(4,4,4-trifluorobutoxy)benzamide
CID 82787642
3-bromo-2-[(4-iodophenyl)methoxy]benzoic acid
CID 65478431
3-bromo-2-(4,4,4-trifluorobutoxy)pyridine
CID 82788804
3-bromo-2-(3,3,3-trifluoropropoxy)aniline
CID 81499266
3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoic acid
CID 103002882
4-bromo-2-butoxy-3-fluorobenzoic acid
CID 177115483

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(4,4,4-trifluorobutoxy)benzoic acid?
The IUPAC name of 3-bromo-2-(4,4,4-trifluorobutoxy)benzoic acid (CID 113326440) is 3-bromo-2-(4,4,4-trifluorobutoxy)benzoic acid.
What is the SMILES notation for 3-bromo-2-(4,4,4-trifluorobutoxy)benzoic acid?
The canonical SMILES for 3-bromo-2-(4,4,4-trifluorobutoxy)benzoic acid is O=C(O)c1cccc(Br)c1OCCCC(F)(F)F.
What is the InChIKey of 3-bromo-2-(4,4,4-trifluorobutoxy)benzoic acid?
The InChIKey is HIZNPUIILUUNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O3/c12-8-4-1-3-7(10(16)17)9(8)18-6-2-5-11(13,14)15/h1,3-4H,2,5-6H2,(H,16,17).
What are the key properties of 3-bromo-2-(4,4,4-trifluorobutoxy)benzoic acid?
3-bromo-2-(4,4,4-trifluorobutoxy)benzoic acid has a molecular weight of 327.10 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(4,4,4-trifluorobutoxy)benzoic acid is sourced from PubChem (CID 113326440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).