5-(5-bromothiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid

C11H13BrF2O2S — CID 62934868

IUPAC5-(5-bromothiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid
SMILESCC(C)(CC(=O)O)CC(F)(F)c1ccc(Br)s1
InChIInChI=1S/C11H13BrF2O2S/c1-10(2,5-9(15)16)6-11(13,14)7-3-4-8(12)17-7/h3-4H,5-6H2,1-2H3,(H,15,16)
InChIKeyTYYHEJSTJSHCPJ-UHFFFAOYSA-N
MW327.19 g/mol
LogP4.49
Rot. Bonds5

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

5-(5-bromothiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid (PubChem CID 62934868) has the molecular formula C11H13BrF2O2S and a molecular weight of 327.19 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid
PubChem CID62934868
Molecular FormulaC11H13BrF2O2S
Molecular Weight327.19 g/mol
Exact Mass325.98
IUPAC Name5-(5-bromothiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid
SMILESCC(C)(CC(=O)O)CC(F)(F)c1ccc(Br)s1
InChIInChI=1S/C11H13BrF2O2S/c1-10(2,5-9(15)16)6-11(13,14)7-3-4-8(12)17-7/h3-4H,5-6H2,1-2H3,(H,15,16)
InChIKeyTYYHEJSTJSHCPJ-UHFFFAOYSA-N
XLogP4.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromothiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid?
The IUPAC name of 5-(5-bromothiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid (CID 62934868) is 5-(5-bromothiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid is CC(C)(CC(=O)O)CC(F)(F)c1ccc(Br)s1.
What is the InChIKey of 5-(5-bromothiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid?
The InChIKey is TYYHEJSTJSHCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2O2S/c1-10(2,5-9(15)16)6-11(13,14)7-3-4-8(12)17-7/h3-4H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 5-(5-bromothiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid?
5-(5-bromothiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid has a molecular weight of 327.19 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromothiophen-2-yl)-5,5-difluoro-3,3-dimethylpentanoic acid is sourced from PubChem (CID 62934868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).