5-(5-chloro-4-methylthiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid

C11H13ClF2O2S — CID 102764325

IUPAC5-(5-chloro-4-methylthiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid
SMILESCc1cc(C(F)(F)CC(C)CC(=O)O)sc1Cl
InChIInChI=1S/C11H13ClF2O2S/c1-6(3-9(15)16)5-11(13,14)8-4-7(2)10(12)17-8/h4,6H,3,5H2,1-2H3,(H,15,16)
InChIKeyJGHUCJVKKIDQNQ-UHFFFAOYSA-N
MW282.74 g/mol
LogP4.30
Rot. Bonds5

About 5-(5-chloro-4-methylthiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid

5-(5-chloro-4-methylthiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid (PubChem CID 102764325) has the molecular formula C11H13ClF2O2S and a molecular weight of 282.74 g/mol. Its IUPAC name is 5-(5-chloro-4-methylthiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid.

Molecular Properties

Compound Name5-(5-chloro-4-methylthiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid
PubChem CID102764325
Molecular FormulaC11H13ClF2O2S
Molecular Weight282.74 g/mol
Exact Mass282.03
IUPAC Name5-(5-chloro-4-methylthiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid
SMILESCc1cc(C(F)(F)CC(C)CC(=O)O)sc1Cl
InChIInChI=1S/C11H13ClF2O2S/c1-6(3-9(15)16)5-11(13,14)8-4-7(2)10(12)17-8/h4,6H,3,5H2,1-2H3,(H,15,16)
InChIKeyJGHUCJVKKIDQNQ-UHFFFAOYSA-N
XLogP4.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.74
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-bromo-5-chlorothiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid
CID 102828994
5-(2,5-dimethylphenyl)-5,5-difluoro-3-methylpentanoic acid
CID 62942566
1-(5-chloro-4-methylthiophen-2-yl)-3,5,5-trimethylhexan-1-one
CID 102762930
5-(2-ethoxy-5-methylphenyl)-5,5-difluoro-3-methylpentanoic acid
CID 62942204
5,5-difluoro-3-methyl-5-[4-(2-methylbutan-2-yl)phenyl]pentanoic acid
CID 66258407
5-(2,5-dichlorothiophen-3-yl)-3-methylpentanoic acid
CID 62932967
manganese;3,5,5-trimethylhexanoic acid
CID 170844741
3,5,5-trimethylhexanoic acid;zirconium
CID 174506676
4-[(5-chloro-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]butanoic acid
CID 103099638
5-(3,5-dimethylphenyl)-3-methyl-5-oxopentanoic acid
CID 2758615
5-amino-5-(4-bromo-5-chlorothiophen-2-yl)-3-methylpentanoic acid
CID 102828955
3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]hexanoic acid
CID 103099825

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-4-methylthiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid?
The IUPAC name of 5-(5-chloro-4-methylthiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid (CID 102764325) is 5-(5-chloro-4-methylthiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid.
What is the SMILES notation for 5-(5-chloro-4-methylthiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid?
The canonical SMILES for 5-(5-chloro-4-methylthiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid is Cc1cc(C(F)(F)CC(C)CC(=O)O)sc1Cl.
What is the InChIKey of 5-(5-chloro-4-methylthiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid?
The InChIKey is JGHUCJVKKIDQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF2O2S/c1-6(3-9(15)16)5-11(13,14)8-4-7(2)10(12)17-8/h4,6H,3,5H2,1-2H3,(H,15,16).
What are the key properties of 5-(5-chloro-4-methylthiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid?
5-(5-chloro-4-methylthiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid has a molecular weight of 282.74 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-4-methylthiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid is sourced from PubChem (CID 102764325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).