1-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one

C11H8F6OS — CID 166640781

IUPAC1-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(SC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H8F6OS/c1-2-9(18)7-4-3-6(19-11(15,16)17)5-8(7)10(12,13)14/h3-5H,2H2,1H3
InChIKeyOYTACAYPOYCCQE-UHFFFAOYSA-N
MW302.24 g/mol
LogP4.91
Rot. Bonds3

About 1-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one

1-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one (PubChem CID 166640781) has the molecular formula C11H8F6OS and a molecular weight of 302.24 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
PubChem CID166640781
Molecular FormulaC11H8F6OS
Molecular Weight302.24 g/mol
Exact Mass302.02
IUPAC Name1-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(SC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H8F6OS/c1-2-9(18)7-4-3-6(19-11(15,16)17)5-8(7)10(12,13)14/h3-5H,2H2,1H3
InChIKeyOYTACAYPOYCCQE-UHFFFAOYSA-N
XLogP4.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]propan-1-one
CID 118838008
1-[2,4-bis(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640837
1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-1-one
CID 71048144
1-[4-iodo-2-(trifluoromethyl)phenyl]propan-1-one
CID 118849922
1-[3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 21325272
2-bromo-1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone;1-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]ethanone
CID 162223133
1-chloro-3-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836594
3-bromo-1-[2-methyl-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 118853367
1-[5-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640843
1-[2,5-difluoro-4-(trifluoromethyl)phenyl]propan-1-one
CID 150013238
1-[3-bromo-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 118854891
4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 63515253

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The IUPAC name of 1-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one (CID 166640781) is 1-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The canonical SMILES for 1-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one is CCC(=O)c1ccc(SC(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 1-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one?
The InChIKey is OYTACAYPOYCCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6OS/c1-2-9(18)7-4-3-6(19-11(15,16)17)5-8(7)10(12,13)14/h3-5H,2H2,1H3.
What are the key properties of 1-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one?
1-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one has a molecular weight of 302.24 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-1-one is sourced from PubChem (CID 166640781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).