2-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]ethanol

C9H9F4NOS — CID 91096824

IUPAC2-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]ethanol
SMILESOCCNc1ccc(SC(F)(F)F)cc1F
InChIInChI=1S/C9H9F4NOS/c10-7-5-6(16-9(11,12)13)1-2-8(7)14-3-4-15/h1-2,5,14-15H,3-4H2
InChIKeyZOQSWJFSINOVEF-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.84
Rot. Bonds4

About 2-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]ethanol

2-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]ethanol (PubChem CID 91096824) has the molecular formula C9H9F4NOS and a molecular weight of 255.24 g/mol. Its IUPAC name is 2-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]ethanol.

Molecular Properties

Compound Name2-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]ethanol
PubChem CID91096824
Molecular FormulaC9H9F4NOS
Molecular Weight255.24 g/mol
Exact Mass255.03
IUPAC Name2-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]ethanol
SMILESOCCNc1ccc(SC(F)(F)F)cc1F
InChIInChI=1S/C9H9F4NOS/c10-7-5-6(16-9(11,12)13)1-2-8(7)14-3-4-15/h1-2,5,14-15H,3-4H2
InChIKeyZOQSWJFSINOVEF-UHFFFAOYSA-N
XLogP2.84
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]ethanol?
The IUPAC name of 2-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]ethanol (CID 91096824) is 2-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]ethanol.
What is the SMILES notation for 2-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]ethanol?
The canonical SMILES for 2-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]ethanol is OCCNc1ccc(SC(F)(F)F)cc1F.
What is the InChIKey of 2-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]ethanol?
The InChIKey is ZOQSWJFSINOVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F4NOS/c10-7-5-6(16-9(11,12)13)1-2-8(7)14-3-4-15/h1-2,5,14-15H,3-4H2.
What are the key properties of 2-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]ethanol?
2-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]ethanol has a molecular weight of 255.24 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(trifluoromethylsulfanyl)anilino]ethanol is sourced from PubChem (CID 91096824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).