2-propan-2-yl-6-(trifluoromethyl)-1-benzothiophene

C12H11F3S — CID 58431320

IUPAC2-propan-2-yl-6-(trifluoromethyl)-1-benzothiophene
SMILESCC(C)c1cc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C12H11F3S/c1-7(2)10-5-8-3-4-9(12(13,14)15)6-11(8)16-10/h3-7H,1-2H3
InChIKeyZIVRGVSRKUYVQV-UHFFFAOYSA-N
MW244.28 g/mol
LogP5.04
Rot. Bonds1

About 2-propan-2-yl-6-(trifluoromethyl)-1-benzothiophene

2-propan-2-yl-6-(trifluoromethyl)-1-benzothiophene (PubChem CID 58431320) has the molecular formula C12H11F3S and a molecular weight of 244.28 g/mol. Its IUPAC name is 2-propan-2-yl-6-(trifluoromethyl)-1-benzothiophene.

Molecular Properties

Compound Name2-propan-2-yl-6-(trifluoromethyl)-1-benzothiophene
PubChem CID58431320
Molecular FormulaC12H11F3S
Molecular Weight244.28 g/mol
Exact Mass244.05
IUPAC Name2-propan-2-yl-6-(trifluoromethyl)-1-benzothiophene
SMILESCC(C)c1cc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C12H11F3S/c1-7(2)10-5-8-3-4-9(12(13,14)15)6-11(8)16-10/h3-7H,1-2H3
InChIKeyZIVRGVSRKUYVQV-UHFFFAOYSA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.28
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-6-(trifluoromethyl)-1-benzothiophene?
The IUPAC name of 2-propan-2-yl-6-(trifluoromethyl)-1-benzothiophene (CID 58431320) is 2-propan-2-yl-6-(trifluoromethyl)-1-benzothiophene.
What is the SMILES notation for 2-propan-2-yl-6-(trifluoromethyl)-1-benzothiophene?
The canonical SMILES for 2-propan-2-yl-6-(trifluoromethyl)-1-benzothiophene is CC(C)c1cc2ccc(C(F)(F)F)cc2s1.
What is the InChIKey of 2-propan-2-yl-6-(trifluoromethyl)-1-benzothiophene?
The InChIKey is ZIVRGVSRKUYVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3S/c1-7(2)10-5-8-3-4-9(12(13,14)15)6-11(8)16-10/h3-7H,1-2H3.
What are the key properties of 2-propan-2-yl-6-(trifluoromethyl)-1-benzothiophene?
2-propan-2-yl-6-(trifluoromethyl)-1-benzothiophene has a molecular weight of 244.28 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 2-propan-2-yl-6-(trifluoromethyl)-1-benzothiophene is sourced from PubChem (CID 58431320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).