4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one

C12H13F3OS — CID 105106892

IUPAC4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one
SMILESO=C(CCC(F)(F)F)C1CCCc2sccc21
InChIInChI=1S/C12H13F3OS/c13-12(14,15)6-4-10(16)8-2-1-3-11-9(8)5-7-17-11/h5,7-8H,1-4,6H2
InChIKeyQAHINSNAXSSUFA-UHFFFAOYSA-N
MW262.30 g/mol
LogP4.08
Rot. Bonds3

About 4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one

4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one (PubChem CID 105106892) has the molecular formula C12H13F3OS and a molecular weight of 262.30 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one
PubChem CID105106892
Molecular FormulaC12H13F3OS
Molecular Weight262.30 g/mol
Exact Mass262.06
IUPAC Name4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one
SMILESO=C(CCC(F)(F)F)C1CCCc2sccc21
InChIInChI=1S/C12H13F3OS/c13-12(14,15)6-4-10(16)8-2-1-3-11-9(8)5-7-17-11/h5,7-8H,1-4,6H2
InChIKeyQAHINSNAXSSUFA-UHFFFAOYSA-N
XLogP4.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 62841259
4-(oxolan-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one
CID 105107035
N-(4-chloro-2,2-dimethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 106143031
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
CID 105110985
2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
CID 105113140
N-(2-amino-2-ethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 115305837
(2-methylthiophen-3-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
CID 102839735
4,5,6,7-tetrahydro-1-benzothiophen-4-yl trifluoromethanesulfonate
CID 58779364
N-(1-bromo-2-methylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 114308036
N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 113476112
N-(6,6,6-trifluorohexan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 116534761
N-(2-bromoethyl)-N-cyclobutyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 102873252

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one (CID 105106892) is 4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one is O=C(CCC(F)(F)F)C1CCCc2sccc21.
What is the InChIKey of 4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one?
The InChIKey is QAHINSNAXSSUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3OS/c13-12(14,15)6-4-10(16)8-2-1-3-11-9(8)5-7-17-11/h5,7-8H,1-4,6H2.
What are the key properties of 4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one?
4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one has a molecular weight of 262.30 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one is sourced from PubChem (CID 105106892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).