2-bromo-4-(3,3-dimethylbutoxy)-3-fluorobenzoic acid

C13H16BrFO3 — CID 107540754

IUPAC2-bromo-4-(3,3-dimethylbutoxy)-3-fluorobenzoic acid
SMILESCC(C)(C)CCOc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C13H16BrFO3/c1-13(2,3)6-7-18-9-5-4-8(12(16)17)10(14)11(9)15/h4-5H,6-7H2,1-3H3,(H,16,17)
InChIKeyXFXBIHYSXWNIBY-UHFFFAOYSA-N
MW319.17 g/mol
LogP4.10
Rot. Bonds4

About 2-bromo-4-(3,3-dimethylbutoxy)-3-fluorobenzoic acid

2-bromo-4-(3,3-dimethylbutoxy)-3-fluorobenzoic acid (PubChem CID 107540754) has the molecular formula C13H16BrFO3 and a molecular weight of 319.17 g/mol. Its IUPAC name is 2-bromo-4-(3,3-dimethylbutoxy)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-(3,3-dimethylbutoxy)-3-fluorobenzoic acid
PubChem CID107540754
Molecular FormulaC13H16BrFO3
Molecular Weight319.17 g/mol
Exact Mass318.03
IUPAC Name2-bromo-4-(3,3-dimethylbutoxy)-3-fluorobenzoic acid
SMILESCC(C)(C)CCOc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C13H16BrFO3/c1-13(2,3)6-7-18-9-5-4-8(12(16)17)10(14)11(9)15/h4-5H,6-7H2,1-3H3,(H,16,17)
InChIKeyXFXBIHYSXWNIBY-UHFFFAOYSA-N
XLogP4.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-(2-cyclopropylethoxy)-3-fluorobenzoic acid
CID 106206412
2-bromo-3-fluoro-4-(2-phenoxyethoxy)benzoic acid
CID 107540662
2-(3,3-dimethylbutoxy)-5-(trifluoromethyl)benzoic acid
CID 66225523
5-chloro-2-(3,3-dimethylbutoxy)benzoic acid
CID 61379705
2-bromo-3-fluoro-4-prop-2-enoxybenzoic acid
CID 107540612
2-(3,3-dimethylbutoxy)-4-methylbenzoic acid
CID 61379519
2-bromo-3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid
CID 107540785
2-bromo-3,4-difluorobenzoic acid
CID 22621204
1-[4-bromo-2-(3,3-dimethylbutoxy)phenyl]ethanone
CID 82971528
2-amino-3-(3,3-dimethylbutoxy)benzoic acid
CID 115547343
2-bromo-3-fluoro-4-(4-methoxyphenoxy)benzoic acid
CID 107540642
2-bromo-4-(2-bromo-5-fluorophenoxy)-3-fluorobenzoic acid
CID 107540760

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3,3-dimethylbutoxy)-3-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-(3,3-dimethylbutoxy)-3-fluorobenzoic acid (CID 107540754) is 2-bromo-4-(3,3-dimethylbutoxy)-3-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-(3,3-dimethylbutoxy)-3-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-(3,3-dimethylbutoxy)-3-fluorobenzoic acid is CC(C)(C)CCOc1ccc(C(=O)O)c(Br)c1F.
What is the InChIKey of 2-bromo-4-(3,3-dimethylbutoxy)-3-fluorobenzoic acid?
The InChIKey is XFXBIHYSXWNIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO3/c1-13(2,3)6-7-18-9-5-4-8(12(16)17)10(14)11(9)15/h4-5H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 2-bromo-4-(3,3-dimethylbutoxy)-3-fluorobenzoic acid?
2-bromo-4-(3,3-dimethylbutoxy)-3-fluorobenzoic acid has a molecular weight of 319.17 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3,3-dimethylbutoxy)-3-fluorobenzoic acid is sourced from PubChem (CID 107540754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).