4-(2,5-dimethylthiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid

C12H16F2O2S — CID 65297936

IUPAC4-(2,5-dimethylthiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid
SMILESCc1cc(C(F)(F)CC(C)(C)C(=O)O)c(C)s1
InChIInChI=1S/C12H16F2O2S/c1-7-5-9(8(2)17-7)12(13,14)6-11(3,4)10(15)16/h5H,6H2,1-4H3,(H,15,16)
InChIKeyRVCLUCCKZPWXRV-UHFFFAOYSA-N
MW262.32 g/mol
LogP3.96
Rot. Bonds4

About 4-(2,5-dimethylthiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid

4-(2,5-dimethylthiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid (PubChem CID 65297936) has the molecular formula C12H16F2O2S and a molecular weight of 262.32 g/mol. Its IUPAC name is 4-(2,5-dimethylthiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(2,5-dimethylthiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid
PubChem CID65297936
Molecular FormulaC12H16F2O2S
Molecular Weight262.32 g/mol
Exact Mass262.08
IUPAC Name4-(2,5-dimethylthiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid
SMILESCc1cc(C(F)(F)CC(C)(C)C(=O)O)c(C)s1
InChIInChI=1S/C12H16F2O2S/c1-7-5-9(8(2)17-7)12(13,14)6-11(3,4)10(15)16/h5H,6H2,1-4H3,(H,15,16)
InChIKeyRVCLUCCKZPWXRV-UHFFFAOYSA-N
XLogP3.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid (CID 65297936) is 4-(2,5-dimethylthiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(2,5-dimethylthiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(2,5-dimethylthiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid is Cc1cc(C(F)(F)CC(C)(C)C(=O)O)c(C)s1.
What is the InChIKey of 4-(2,5-dimethylthiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid?
The InChIKey is RVCLUCCKZPWXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O2S/c1-7-5-9(8(2)17-7)12(13,14)6-11(3,4)10(15)16/h5H,6H2,1-4H3,(H,15,16).
What are the key properties of 4-(2,5-dimethylthiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid?
4-(2,5-dimethylthiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid has a molecular weight of 262.32 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylthiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid is sourced from PubChem (CID 65297936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).