3-(1,1-difluoroethyl)-1-benzothiophene;ethane

C12H14F2S — CID 154677348

IUPAC3-(1,1-difluoroethyl)-1-benzothiophene;ethane
SMILESCC.CC(F)(F)c1csc2ccccc12
InChIInChI=1S/C10H8F2S.C2H6/c1-10(11,12)8-6-13-9-5-3-2-4-7(8)9;1-2/h2-6H,1H3;1-2H3
InChIKeyITCRAPJFBPDRBX-UHFFFAOYSA-N
MW228.31 g/mol
LogP5.04
Rot. Bonds1

About 3-(1,1-difluoroethyl)-1-benzothiophene;ethane

3-(1,1-difluoroethyl)-1-benzothiophene;ethane (PubChem CID 154677348) has the molecular formula C12H14F2S and a molecular weight of 228.31 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-1-benzothiophene;ethane.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-1-benzothiophene;ethane
PubChem CID154677348
Molecular FormulaC12H14F2S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name3-(1,1-difluoroethyl)-1-benzothiophene;ethane
SMILESCC.CC(F)(F)c1csc2ccccc12
InChIInChI=1S/C10H8F2S.C2H6/c1-10(11,12)8-6-13-9-5-3-2-4-7(8)9;1-2/h2-6H,1H3;1-2H3
InChIKeyITCRAPJFBPDRBX-UHFFFAOYSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.31
LogP ≤ 55.04
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-(1,1,2,2,2-pentafluoroethyl)-1-benzothiophene
CID 102259233
3-(1,1-difluoro-2-methylpropyl)-1-benzothiophene
CID 116841490
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
3-(1-benzothiophen-3-yl)-N,3-dimethylbutan-1-amine
CID 79830281
N-(bromomethyl)-1-benzothiophen-3-amine
CID 115261633
3-methyl-1-benzothiophene;zinc
CID 70563074
2-amino-1-(1-benzothiophen-3-yl)-2-methylpropan-1-one
CID 23618738
3-(2,2,2-trifluoroethyl)-1-benzothiophene
CID 116932204
3-(3-bromo-2,2-dimethylpropyl)-1-benzothiophene
CID 66048185

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-1-benzothiophene;ethane?
The IUPAC name of 3-(1,1-difluoroethyl)-1-benzothiophene;ethane (CID 154677348) is 3-(1,1-difluoroethyl)-1-benzothiophene;ethane.
What is the SMILES notation for 3-(1,1-difluoroethyl)-1-benzothiophene;ethane?
The canonical SMILES for 3-(1,1-difluoroethyl)-1-benzothiophene;ethane is CC.CC(F)(F)c1csc2ccccc12.
What is the InChIKey of 3-(1,1-difluoroethyl)-1-benzothiophene;ethane?
The InChIKey is ITCRAPJFBPDRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2S.C2H6/c1-10(11,12)8-6-13-9-5-3-2-4-7(8)9;1-2/h2-6H,1H3;1-2H3.
What are the key properties of 3-(1,1-difluoroethyl)-1-benzothiophene;ethane?
3-(1,1-difluoroethyl)-1-benzothiophene;ethane has a molecular weight of 228.31 g/mol, XLogP of 5.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-1-benzothiophene;ethane is sourced from PubChem (CID 154677348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).