4-(1-benzothiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid

C14H14F2O2S — CID 65297334

IUPAC4-(1-benzothiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid
SMILESCC(C)(CC(F)(F)c1csc2ccccc12)C(=O)O
InChIInChI=1S/C14H14F2O2S/c1-13(2,12(17)18)8-14(15,16)10-7-19-11-6-4-3-5-9(10)11/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyRJYFNYAAFXLJER-UHFFFAOYSA-N
MW284.33 g/mol
LogP4.49
Rot. Bonds4

About 4-(1-benzothiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid

4-(1-benzothiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid (PubChem CID 65297334) has the molecular formula C14H14F2O2S and a molecular weight of 284.33 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(1-benzothiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid
PubChem CID65297334
Molecular FormulaC14H14F2O2S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name4-(1-benzothiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid
SMILESCC(C)(CC(F)(F)c1csc2ccccc12)C(=O)O
InChIInChI=1S/C14H14F2O2S/c1-13(2,12(17)18)8-14(15,16)10-7-19-11-6-4-3-5-9(10)11/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyRJYFNYAAFXLJER-UHFFFAOYSA-N
XLogP4.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-benzothiophen-3-yl)-2,2-difluoroethanol
CID 67815156
4,4-difluoro-2,2-dimethyl-4-(4-methylnaphthalen-1-yl)butanoic acid
CID 65297338
3-(1,1-difluoroethyl)-1-benzothiophene;ethane
CID 154677348
3-(1-benzothiophen-3-ylsulfanyl)-2,2-dimethylpropanoic acid
CID 116853067
3-(1,1,2,2,2-pentafluoroethyl)-1-benzothiophene
CID 102259233
3-(1,1-difluoro-2-methylpropyl)-1-benzothiophene
CID 116841490
2-amino-1-(1-benzothiophen-3-yl)-2-methylpropan-1-one
CID 23618738
4-(2,5-dimethylthiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid
CID 65297936
3-(2-iodopentan-2-yl)-1-benzothiophene
CID 146406254
1-(1-benzothiophen-3-yl)-1,1-difluoropropan-2-amine
CID 116839342
3-(1-benzothiophen-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 115163961
3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 138045748

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(1-benzothiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid (CID 65297334) is 4-(1-benzothiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(1-benzothiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(1-benzothiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid is CC(C)(CC(F)(F)c1csc2ccccc12)C(=O)O.
What is the InChIKey of 4-(1-benzothiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid?
The InChIKey is RJYFNYAAFXLJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2O2S/c1-13(2,12(17)18)8-14(15,16)10-7-19-11-6-4-3-5-9(10)11/h3-7H,8H2,1-2H3,(H,17,18).
What are the key properties of 4-(1-benzothiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid?
4-(1-benzothiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid has a molecular weight of 284.33 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid is sourced from PubChem (CID 65297334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).