3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid

C10H8BrF3O3 — CID 62034237

IUPAC3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid
SMILESO=C(O)c1ccc(OCCC(F)(F)F)c(Br)c1
InChIInChI=1S/C10H8BrF3O3/c11-7-5-6(9(15)16)1-2-8(7)17-4-3-10(12,13)14/h1-2,5H,3-4H2,(H,15,16)
InChIKeyXWJLVDDBBYDSGG-UHFFFAOYSA-N
MW313.07 g/mol
LogP3.48
Rot. Bonds4

About 3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid

3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid (PubChem CID 62034237) has the molecular formula C10H8BrF3O3 and a molecular weight of 313.07 g/mol. Its IUPAC name is 3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid
PubChem CID62034237
Molecular FormulaC10H8BrF3O3
Molecular Weight313.07 g/mol
Exact Mass311.96
IUPAC Name3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid
SMILESO=C(O)c1ccc(OCCC(F)(F)F)c(Br)c1
InChIInChI=1S/C10H8BrF3O3/c11-7-5-6(9(15)16)1-2-8(7)17-4-3-10(12,13)14/h1-2,5H,3-4H2,(H,15,16)
InChIKeyXWJLVDDBBYDSGG-UHFFFAOYSA-N
XLogP3.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.07
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 82955098
4-(2-acetyloxyethoxy)-3-bromobenzoic acid
CID 123879601
3-bromo-4-(3-phenoxypropoxy)benzoic acid
CID 60665421
3-chlorosulfonyl-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 64553954
3-bromo-4-(2-cyclobutylethoxy)benzoic acid
CID 106206434
3-bromo-4-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid
CID 63050942
4-bromo-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 59581703
3-bromo-4-(8-methyl-7-oxonon-8-enoxy)benzoic acid
CID 54547953
3-bromo-4-(2-pyridin-2-ylethoxy)benzoic acid
CID 63052810
3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
CID 54854376
3-bromo-4-(pyridin-4-ylmethoxy)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid?
The IUPAC name of 3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid (CID 62034237) is 3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid.
What is the SMILES notation for 3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid?
The canonical SMILES for 3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid is O=C(O)c1ccc(OCCC(F)(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid?
The InChIKey is XWJLVDDBBYDSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O3/c11-7-5-6(9(15)16)1-2-8(7)17-4-3-10(12,13)14/h1-2,5H,3-4H2,(H,15,16).
What are the key properties of 3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid?
3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid has a molecular weight of 313.07 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid is sourced from PubChem (CID 62034237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).