3-(1,1-difluoro-2-methylpropyl)-1-benzothiophene

C12H12F2S — CID 116841490

IUPAC3-(1,1-difluoro-2-methylpropyl)-1-benzothiophene
SMILESCC(C)C(F)(F)c1csc2ccccc12
InChIInChI=1S/C12H12F2S/c1-8(2)12(13,14)10-7-15-11-6-4-3-5-9(10)11/h3-8H,1-2H3
InChIKeyZRXYSVQYMAJMFU-UHFFFAOYSA-N
MW226.29 g/mol
LogP4.65
Rot. Bonds2

About 3-(1,1-difluoro-2-methylpropyl)-1-benzothiophene

3-(1,1-difluoro-2-methylpropyl)-1-benzothiophene (PubChem CID 116841490) has the molecular formula C12H12F2S and a molecular weight of 226.29 g/mol. Its IUPAC name is 3-(1,1-difluoro-2-methylpropyl)-1-benzothiophene.

Molecular Properties

Compound Name3-(1,1-difluoro-2-methylpropyl)-1-benzothiophene
PubChem CID116841490
Molecular FormulaC12H12F2S
Molecular Weight226.29 g/mol
Exact Mass226.06
IUPAC Name3-(1,1-difluoro-2-methylpropyl)-1-benzothiophene
SMILESCC(C)C(F)(F)c1csc2ccccc12
InChIInChI=1S/C12H12F2S/c1-8(2)12(13,14)10-7-15-11-6-4-3-5-9(10)11/h3-8H,1-2H3
InChIKeyZRXYSVQYMAJMFU-UHFFFAOYSA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(1-benzothiophen-3-yl)-1,1-difluoropropan-2-amine
CID 116839342
3-(1,1-difluoroethyl)-1-benzothiophene;ethane
CID 154677348
3-(1,1,2,2,2-pentafluoroethyl)-1-benzothiophene
CID 102259233
2-(1-benzothiophen-3-yl)-2,2-difluoroethanol
CID 67815156
4-(1-benzothiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid
CID 65297334
3-(2-iodopentan-2-yl)-1-benzothiophene
CID 146406254
(1R)-1-(1-benzothiophen-3-yl)-2,2,2-trifluoroethanol
CID 71757522
3-(1-benzothiophen-3-yl)-N,3-dimethylbutan-1-amine
CID 79830281
3-methyl-1-benzothiophene;zinc
CID 70563074
3-(2,2,2-trifluoroethyl)-1-benzothiophene
CID 116932204
2-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylpropane-1,3-diol
CID 79449938
1-(1-benzothiophen-3-yl)-2-methylpropan-1-amine
CID 43150910

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoro-2-methylpropyl)-1-benzothiophene?
The IUPAC name of 3-(1,1-difluoro-2-methylpropyl)-1-benzothiophene (CID 116841490) is 3-(1,1-difluoro-2-methylpropyl)-1-benzothiophene.
What is the SMILES notation for 3-(1,1-difluoro-2-methylpropyl)-1-benzothiophene?
The canonical SMILES for 3-(1,1-difluoro-2-methylpropyl)-1-benzothiophene is CC(C)C(F)(F)c1csc2ccccc12.
What is the InChIKey of 3-(1,1-difluoro-2-methylpropyl)-1-benzothiophene?
The InChIKey is ZRXYSVQYMAJMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2S/c1-8(2)12(13,14)10-7-15-11-6-4-3-5-9(10)11/h3-8H,1-2H3.
What are the key properties of 3-(1,1-difluoro-2-methylpropyl)-1-benzothiophene?
3-(1,1-difluoro-2-methylpropyl)-1-benzothiophene has a molecular weight of 226.29 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoro-2-methylpropyl)-1-benzothiophene is sourced from PubChem (CID 116841490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).