2-[2-(5-bromo-4-methylthiophen-2-yl)-2,2-difluoroethoxy]acetic acid

C9H9BrF2O3S — CID 79991889

IUPAC2-[2-(5-bromo-4-methylthiophen-2-yl)-2,2-difluoroethoxy]acetic acid
SMILESCc1cc(C(F)(F)COCC(=O)O)sc1Br
InChIInChI=1S/C9H9BrF2O3S/c1-5-2-6(16-8(5)10)9(11,12)4-15-3-7(13)14/h2H,3-4H2,1H3,(H,13,14)
InChIKeyUCJPZFVLMGJOMR-UHFFFAOYSA-N
MW315.14 g/mol
LogP3.01
Rot. Bonds5

About 2-[2-(5-bromo-4-methylthiophen-2-yl)-2,2-difluoroethoxy]acetic acid

2-[2-(5-bromo-4-methylthiophen-2-yl)-2,2-difluoroethoxy]acetic acid (PubChem CID 79991889) has the molecular formula C9H9BrF2O3S and a molecular weight of 315.14 g/mol. Its IUPAC name is 2-[2-(5-bromo-4-methylthiophen-2-yl)-2,2-difluoroethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(5-bromo-4-methylthiophen-2-yl)-2,2-difluoroethoxy]acetic acid
PubChem CID79991889
Molecular FormulaC9H9BrF2O3S
Molecular Weight315.14 g/mol
Exact Mass313.94
IUPAC Name2-[2-(5-bromo-4-methylthiophen-2-yl)-2,2-difluoroethoxy]acetic acid
SMILESCc1cc(C(F)(F)COCC(=O)O)sc1Br
InChIInChI=1S/C9H9BrF2O3S/c1-5-2-6(16-8(5)10)9(11,12)4-15-3-7(13)14/h2H,3-4H2,1H3,(H,13,14)
InChIKeyUCJPZFVLMGJOMR-UHFFFAOYSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.14
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(5-bromo-4-methylthiophen-2-yl)-2,2-difluoroethoxy]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-4-methylthiophen-2-yl)-2,2-difluoroethoxy]acetic acid?
The IUPAC name of 2-[2-(5-bromo-4-methylthiophen-2-yl)-2,2-difluoroethoxy]acetic acid (CID 79991889) is 2-[2-(5-bromo-4-methylthiophen-2-yl)-2,2-difluoroethoxy]acetic acid.
What is the SMILES notation for 2-[2-(5-bromo-4-methylthiophen-2-yl)-2,2-difluoroethoxy]acetic acid?
The canonical SMILES for 2-[2-(5-bromo-4-methylthiophen-2-yl)-2,2-difluoroethoxy]acetic acid is Cc1cc(C(F)(F)COCC(=O)O)sc1Br.
What is the InChIKey of 2-[2-(5-bromo-4-methylthiophen-2-yl)-2,2-difluoroethoxy]acetic acid?
The InChIKey is UCJPZFVLMGJOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2O3S/c1-5-2-6(16-8(5)10)9(11,12)4-15-3-7(13)14/h2H,3-4H2,1H3,(H,13,14).
What are the key properties of 2-[2-(5-bromo-4-methylthiophen-2-yl)-2,2-difluoroethoxy]acetic acid?
2-[2-(5-bromo-4-methylthiophen-2-yl)-2,2-difluoroethoxy]acetic acid has a molecular weight of 315.14 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-4-methylthiophen-2-yl)-2,2-difluoroethoxy]acetic acid is sourced from PubChem (CID 79991889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).