1-[3-fluoro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one

C10H8F4OS — CID 166640681

IUPAC1-[3-fluoro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCC(=O)Cc1cccc(F)c1SC(F)(F)F
InChIInChI=1S/C10H8F4OS/c1-6(15)5-7-3-2-4-8(11)9(7)16-10(12,13)14/h2-4H,5H2,1H3
InChIKeyBSTADKQZYJEGDN-UHFFFAOYSA-N
MW252.23 g/mol
LogP3.57
Rot. Bonds3

About 1-[3-fluoro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one

1-[3-fluoro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one (PubChem CID 166640681) has the molecular formula C10H8F4OS and a molecular weight of 252.23 g/mol. Its IUPAC name is 1-[3-fluoro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-fluoro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
PubChem CID166640681
Molecular FormulaC10H8F4OS
Molecular Weight252.23 g/mol
Exact Mass252.02
IUPAC Name1-[3-fluoro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESCC(=O)Cc1cccc(F)c1SC(F)(F)F
InChIInChI=1S/C10H8F4OS/c1-6(15)5-7-3-2-4-8(11)9(7)16-10(12,13)14/h2-4H,5H2,1H3
InChIKeyBSTADKQZYJEGDN-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-[3-fluoro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one (CID 166640681) is 1-[3-fluoro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[3-fluoro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-[3-fluoro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one is CC(=O)Cc1cccc(F)c1SC(F)(F)F.
What is the InChIKey of 1-[3-fluoro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The InChIKey is BSTADKQZYJEGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4OS/c1-6(15)5-7-3-2-4-8(11)9(7)16-10(12,13)14/h2-4H,5H2,1H3.
What are the key properties of 1-[3-fluoro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one?
1-[3-fluoro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one has a molecular weight of 252.23 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-2-(trifluoromethylsulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 166640681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).