2-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride

C12H12F4S — CID 160882152

IUPAC2-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride
SMILESCC(C)c1cc2ccccc2[s+]1C(F)(F)F.[F-]
InChIInChI=1S/C12H12F3S.FH/c1-8(2)11-7-9-5-3-4-6-10(9)16(11)12(13,14)15;/h3-8H,1-2H3;1H/q+1;/p-1
InChIKeySNEDHLWEFXKLAA-UHFFFAOYSA-M
MW264.29 g/mol
LogP2.19
Rot. Bonds1

About 2-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride

2-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride (PubChem CID 160882152) has the molecular formula C12H12F4S and a molecular weight of 264.29 g/mol. Its IUPAC name is 2-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride.

Molecular Properties

Compound Name2-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride
PubChem CID160882152
Molecular FormulaC12H12F4S
Molecular Weight264.29 g/mol
Exact Mass264.06
IUPAC Name2-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride
SMILESCC(C)c1cc2ccccc2[s+]1C(F)(F)F.[F-]
InChIInChI=1S/C12H12F3S.FH/c1-8(2)11-7-9-5-3-4-6-10(9)16(11)12(13,14)15;/h3-8H,1-2H3;1H/q+1;/p-1
InChIKeySNEDHLWEFXKLAA-UHFFFAOYSA-M
XLogP2.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride?
The IUPAC name of 2-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride (CID 160882152) is 2-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride.
What is the SMILES notation for 2-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride?
The canonical SMILES for 2-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride is CC(C)c1cc2ccccc2[s+]1C(F)(F)F.[F-].
What is the InChIKey of 2-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride?
The InChIKey is SNEDHLWEFXKLAA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12F3S.FH/c1-8(2)11-7-9-5-3-4-6-10(9)16(11)12(13,14)15;/h3-8H,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride?
2-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride has a molecular weight of 264.29 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride is sourced from PubChem (CID 160882152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).