2-[4-(4-bromo-2-fluorophenoxy)-2-fluorophenoxy]butanoic acid

C16H13BrF2O4 — CID 57100137

IUPAC2-[4-(4-bromo-2-fluorophenoxy)-2-fluorophenoxy]butanoic acid
SMILESCCC(Oc1ccc(Oc2ccc(Br)cc2F)cc1F)C(=O)O
InChIInChI=1S/C16H13BrF2O4/c1-2-13(16(20)21)23-15-6-4-10(8-12(15)19)22-14-5-3-9(17)7-11(14)18/h3-8,13H,2H2,1H3,(H,20,21)
InChIKeyRRKTZLBXWDLWGD-UHFFFAOYSA-N
MW387.18 g/mol
LogP4.76
Rot. Bonds6

About 2-[4-(4-bromo-2-fluorophenoxy)-2-fluorophenoxy]butanoic acid

2-[4-(4-bromo-2-fluorophenoxy)-2-fluorophenoxy]butanoic acid (PubChem CID 57100137) has the molecular formula C16H13BrF2O4 and a molecular weight of 387.18 g/mol. Its IUPAC name is 2-[4-(4-bromo-2-fluorophenoxy)-2-fluorophenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-(4-bromo-2-fluorophenoxy)-2-fluorophenoxy]butanoic acid
PubChem CID57100137
Molecular FormulaC16H13BrF2O4
Molecular Weight387.18 g/mol
Exact Mass386.00
IUPAC Name2-[4-(4-bromo-2-fluorophenoxy)-2-fluorophenoxy]butanoic acid
SMILESCCC(Oc1ccc(Oc2ccc(Br)cc2F)cc1F)C(=O)O
InChIInChI=1S/C16H13BrF2O4/c1-2-13(16(20)21)23-15-6-4-10(8-12(15)19)22-14-5-3-9(17)7-11(14)18/h3-8,13H,2H2,1H3,(H,20,21)
InChIKeyRRKTZLBXWDLWGD-UHFFFAOYSA-N
XLogP4.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.18
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(4-bromo-2-fluorophenoxy)-2-fluorophenoxy]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-difluorophenoxy)butanoic acid
CID 43808864
(2S)-2-(4-bromophenoxy)butanoic acid
CID 7832525
2-[2-(aminomethyl)-4-bromophenoxy]butanoic acid
CID 64669698
2-(4-bromo-2-cyanophenoxy)butanoic acid
CID 83145907
4-(4-bromo-2-fluorophenoxy)-2-methylbenzoic acid
CID 62136646
4-(4-bromo-2-fluorophenoxy)-2-chlorobenzoic acid
CID 62946581
4-(4-bromo-2-fluorophenoxy)-2-ethoxybutanoic acid
CID 63074142
(2S)-2-[3-fluoro-4-(trifluoromethyl)phenoxy]butanoic acid
CID 18643865
2-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 102714206
(2S)-2-[4-(2,4-dichlorophenoxy)phenoxy]butanoic acid
CID 67627355
1-[5-(4-bromo-2-fluorophenoxy)-2-pyridinyl]ethanone
CID 83118902
(1S)-1-[5-(4-bromo-2-fluorophenoxy)-2-pyridinyl]propan-1-amine
CID 103937813

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-2-fluorophenoxy)-2-fluorophenoxy]butanoic acid?
The IUPAC name of 2-[4-(4-bromo-2-fluorophenoxy)-2-fluorophenoxy]butanoic acid (CID 57100137) is 2-[4-(4-bromo-2-fluorophenoxy)-2-fluorophenoxy]butanoic acid.
What is the SMILES notation for 2-[4-(4-bromo-2-fluorophenoxy)-2-fluorophenoxy]butanoic acid?
The canonical SMILES for 2-[4-(4-bromo-2-fluorophenoxy)-2-fluorophenoxy]butanoic acid is CCC(Oc1ccc(Oc2ccc(Br)cc2F)cc1F)C(=O)O.
What is the InChIKey of 2-[4-(4-bromo-2-fluorophenoxy)-2-fluorophenoxy]butanoic acid?
The InChIKey is RRKTZLBXWDLWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF2O4/c1-2-13(16(20)21)23-15-6-4-10(8-12(15)19)22-14-5-3-9(17)7-11(14)18/h3-8,13H,2H2,1H3,(H,20,21).
What are the key properties of 2-[4-(4-bromo-2-fluorophenoxy)-2-fluorophenoxy]butanoic acid?
2-[4-(4-bromo-2-fluorophenoxy)-2-fluorophenoxy]butanoic acid has a molecular weight of 387.18 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-2-fluorophenoxy)-2-fluorophenoxy]butanoic acid is sourced from PubChem (CID 57100137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).