4-(4-bromo-3-fluorophenoxy)-2,2-dimethylbutanoic acid

C12H14BrFO3 — CID 65248321

IUPAC4-(4-bromo-3-fluorophenoxy)-2,2-dimethylbutanoic acid
SMILESCC(C)(CCOc1ccc(Br)c(F)c1)C(=O)O
InChIInChI=1S/C12H14BrFO3/c1-12(2,11(15)16)5-6-17-8-3-4-9(13)10(14)7-8/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeyIMWTXEUDLHVBMV-UHFFFAOYSA-N
MW305.14 g/mol
LogP3.47
Rot. Bonds5

About 4-(4-bromo-3-fluorophenoxy)-2,2-dimethylbutanoic acid

4-(4-bromo-3-fluorophenoxy)-2,2-dimethylbutanoic acid (PubChem CID 65248321) has the molecular formula C12H14BrFO3 and a molecular weight of 305.14 g/mol. Its IUPAC name is 4-(4-bromo-3-fluorophenoxy)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(4-bromo-3-fluorophenoxy)-2,2-dimethylbutanoic acid
PubChem CID65248321
Molecular FormulaC12H14BrFO3
Molecular Weight305.14 g/mol
Exact Mass304.01
IUPAC Name4-(4-bromo-3-fluorophenoxy)-2,2-dimethylbutanoic acid
SMILESCC(C)(CCOc1ccc(Br)c(F)c1)C(=O)O
InChIInChI=1S/C12H14BrFO3/c1-12(2,11(15)16)5-6-17-8-3-4-9(13)10(14)7-8/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeyIMWTXEUDLHVBMV-UHFFFAOYSA-N
XLogP3.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65247608
6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid
CID 106714320
5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid
CID 83134209
2,2-dimethyl-4-naphthalen-2-yloxybutanoic acid
CID 65248421
1,9-bis(4-bromo-3-fluorophenoxy)nonan-5-one
CID 122542604
5-(4-bromo-3-fluorophenoxy)-2,2-dimethylpentan-1-amine
CID 65256229
1-bromo-2-fluoro-4-(3-methylbut-3-enoxy)benzene
CID 114472666
5-(3-fluorophenoxy)-2,2-dimethylpentanoic acid
CID 65255314
tert-butyl N-[2-(4-bromo-3-fluorophenoxy)ethyl]-N-methylcarbamate
CID 139317833
6-(4-bromo-3-fluorophenoxy)-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106711864
3-(3-fluoro-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 107168426
5-(3,5-difluorophenoxy)-2,2-dimethylpentanoic acid
CID 65259869

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-fluorophenoxy)-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(4-bromo-3-fluorophenoxy)-2,2-dimethylbutanoic acid (CID 65248321) is 4-(4-bromo-3-fluorophenoxy)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(4-bromo-3-fluorophenoxy)-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(4-bromo-3-fluorophenoxy)-2,2-dimethylbutanoic acid is CC(C)(CCOc1ccc(Br)c(F)c1)C(=O)O.
What is the InChIKey of 4-(4-bromo-3-fluorophenoxy)-2,2-dimethylbutanoic acid?
The InChIKey is IMWTXEUDLHVBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO3/c1-12(2,11(15)16)5-6-17-8-3-4-9(13)10(14)7-8/h3-4,7H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 4-(4-bromo-3-fluorophenoxy)-2,2-dimethylbutanoic acid?
4-(4-bromo-3-fluorophenoxy)-2,2-dimethylbutanoic acid has a molecular weight of 305.14 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-fluorophenoxy)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 65248321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).