4-(3-bromo-5-methylthiophen-2-yl)-4,4-difluorobutanoic acid

C9H9BrF2O2S — CID 65278794

IUPAC4-(3-bromo-5-methylthiophen-2-yl)-4,4-difluorobutanoic acid
SMILESCc1cc(Br)c(C(F)(F)CCC(=O)O)s1
InChIInChI=1S/C9H9BrF2O2S/c1-5-4-6(10)8(15-5)9(11,12)3-2-7(13)14/h4H,2-3H2,1H3,(H,13,14)
InChIKeyTVMAWFNLXOFGQC-UHFFFAOYSA-N
MW299.14 g/mol
LogP3.78
Rot. Bonds4

About 4-(3-bromo-5-methylthiophen-2-yl)-4,4-difluorobutanoic acid

4-(3-bromo-5-methylthiophen-2-yl)-4,4-difluorobutanoic acid (PubChem CID 65278794) has the molecular formula C9H9BrF2O2S and a molecular weight of 299.14 g/mol. Its IUPAC name is 4-(3-bromo-5-methylthiophen-2-yl)-4,4-difluorobutanoic acid.

Molecular Properties

Compound Name4-(3-bromo-5-methylthiophen-2-yl)-4,4-difluorobutanoic acid
PubChem CID65278794
Molecular FormulaC9H9BrF2O2S
Molecular Weight299.14 g/mol
Exact Mass297.95
IUPAC Name4-(3-bromo-5-methylthiophen-2-yl)-4,4-difluorobutanoic acid
SMILESCc1cc(Br)c(C(F)(F)CCC(=O)O)s1
InChIInChI=1S/C9H9BrF2O2S/c1-5-4-6(10)8(15-5)9(11,12)3-2-7(13)14/h4H,2-3H2,1H3,(H,13,14)
InChIKeyTVMAWFNLXOFGQC-UHFFFAOYSA-N
XLogP3.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.14
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-methylthiophen-2-yl)-4,4-difluorobutanoic acid?
The IUPAC name of 4-(3-bromo-5-methylthiophen-2-yl)-4,4-difluorobutanoic acid (CID 65278794) is 4-(3-bromo-5-methylthiophen-2-yl)-4,4-difluorobutanoic acid.
What is the SMILES notation for 4-(3-bromo-5-methylthiophen-2-yl)-4,4-difluorobutanoic acid?
The canonical SMILES for 4-(3-bromo-5-methylthiophen-2-yl)-4,4-difluorobutanoic acid is Cc1cc(Br)c(C(F)(F)CCC(=O)O)s1.
What is the InChIKey of 4-(3-bromo-5-methylthiophen-2-yl)-4,4-difluorobutanoic acid?
The InChIKey is TVMAWFNLXOFGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2O2S/c1-5-4-6(10)8(15-5)9(11,12)3-2-7(13)14/h4H,2-3H2,1H3,(H,13,14).
What are the key properties of 4-(3-bromo-5-methylthiophen-2-yl)-4,4-difluorobutanoic acid?
4-(3-bromo-5-methylthiophen-2-yl)-4,4-difluorobutanoic acid has a molecular weight of 299.14 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-methylthiophen-2-yl)-4,4-difluorobutanoic acid is sourced from PubChem (CID 65278794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).