1-[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-2-cyclohexylethanone

C13H14BrF3OS — CID 112745451

IUPAC1-[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-2-cyclohexylethanone
SMILESO=C(CC1CCCCC1)c1scc(C(F)(F)F)c1Br
InChIInChI=1S/C13H14BrF3OS/c14-11-9(13(15,16)17)7-19-12(11)10(18)6-8-4-2-1-3-5-8/h7-8H,1-6H2
InChIKeyWYKGAWJQMZRBEG-UHFFFAOYSA-N
MW355.22 g/mol
LogP5.68
Rot. Bonds3

About 1-[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-2-cyclohexylethanone

1-[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-2-cyclohexylethanone (PubChem CID 112745451) has the molecular formula C13H14BrF3OS and a molecular weight of 355.22 g/mol. Its IUPAC name is 1-[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-2-cyclohexylethanone.

Molecular Properties

Compound Name1-[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-2-cyclohexylethanone
PubChem CID112745451
Molecular FormulaC13H14BrF3OS
Molecular Weight355.22 g/mol
Exact Mass353.99
IUPAC Name1-[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-2-cyclohexylethanone
SMILESO=C(CC1CCCCC1)c1scc(C(F)(F)F)c1Br
InChIInChI=1S/C13H14BrF3OS/c14-11-9(13(15,16)17)7-19-12(11)10(18)6-8-4-2-1-3-5-8/h7-8H,1-6H2
InChIKeyWYKGAWJQMZRBEG-UHFFFAOYSA-N
XLogP5.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.22
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-2-cyclohexylethanone?
The IUPAC name of 1-[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-2-cyclohexylethanone (CID 112745451) is 1-[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-2-cyclohexylethanone.
What is the SMILES notation for 1-[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-2-cyclohexylethanone?
The canonical SMILES for 1-[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-2-cyclohexylethanone is O=C(CC1CCCCC1)c1scc(C(F)(F)F)c1Br.
What is the InChIKey of 1-[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-2-cyclohexylethanone?
The InChIKey is WYKGAWJQMZRBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3OS/c14-11-9(13(15,16)17)7-19-12(11)10(18)6-8-4-2-1-3-5-8/h7-8H,1-6H2.
What are the key properties of 1-[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-2-cyclohexylethanone?
1-[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-2-cyclohexylethanone has a molecular weight of 355.22 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(trifluoromethyl)thiophen-2-yl]-2-cyclohexylethanone is sourced from PubChem (CID 112745451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).