5-(3-bromo-5-methylthiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid

C12H15BrF2O2S — CID 65278743

IUPAC5-(3-bromo-5-methylthiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid
SMILESCc1cc(Br)c(C(F)(F)CC(C)(C)CC(=O)O)s1
InChIInChI=1S/C12H15BrF2O2S/c1-7-4-8(13)10(18-7)12(14,15)6-11(2,3)5-9(16)17/h4H,5-6H2,1-3H3,(H,16,17)
InChIKeyOKODNZZXEZQCQC-UHFFFAOYSA-N
MW341.22 g/mol
LogP4.80
Rot. Bonds5

About 5-(3-bromo-5-methylthiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid

5-(3-bromo-5-methylthiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid (PubChem CID 65278743) has the molecular formula C12H15BrF2O2S and a molecular weight of 341.22 g/mol. Its IUPAC name is 5-(3-bromo-5-methylthiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid.

Molecular Properties

Compound Name5-(3-bromo-5-methylthiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid
PubChem CID65278743
Molecular FormulaC12H15BrF2O2S
Molecular Weight341.22 g/mol
Exact Mass339.99
IUPAC Name5-(3-bromo-5-methylthiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid
SMILESCc1cc(Br)c(C(F)(F)CC(C)(C)CC(=O)O)s1
InChIInChI=1S/C12H15BrF2O2S/c1-7-4-8(13)10(18-7)12(14,15)6-11(2,3)5-9(16)17/h4H,5-6H2,1-3H3,(H,16,17)
InChIKeyOKODNZZXEZQCQC-UHFFFAOYSA-N
XLogP4.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-5-methylthiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid?
The IUPAC name of 5-(3-bromo-5-methylthiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid (CID 65278743) is 5-(3-bromo-5-methylthiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid.
What is the SMILES notation for 5-(3-bromo-5-methylthiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid?
The canonical SMILES for 5-(3-bromo-5-methylthiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid is Cc1cc(Br)c(C(F)(F)CC(C)(C)CC(=O)O)s1.
What is the InChIKey of 5-(3-bromo-5-methylthiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid?
The InChIKey is OKODNZZXEZQCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2O2S/c1-7-4-8(13)10(18-7)12(14,15)6-11(2,3)5-9(16)17/h4H,5-6H2,1-3H3,(H,16,17).
What are the key properties of 5-(3-bromo-5-methylthiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid?
5-(3-bromo-5-methylthiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid has a molecular weight of 341.22 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-5-methylthiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid is sourced from PubChem (CID 65278743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).