2-[fluoro-methyl-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]aniline

C9H11F4NOS — CID 176550181

IUPAC2-[fluoro-methyl-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]aniline
SMILESCS(=O)(F)(CC(F)(F)F)c1ccccc1N
InChIInChI=1S/C9H11F4NOS/c1-16(13,15,6-9(10,11)12)8-5-3-2-4-7(8)14/h2-5H,6,14H2,1H3
InChIKeyYCLIRHNHUJDOCR-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.52
Rot. Bonds2

About 2-[fluoro-methyl-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]aniline

2-[fluoro-methyl-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]aniline (PubChem CID 176550181) has the molecular formula C9H11F4NOS and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-[fluoro-methyl-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]aniline.

Molecular Properties

Compound Name2-[fluoro-methyl-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]aniline
PubChem CID176550181
Molecular FormulaC9H11F4NOS
Molecular Weight257.25 g/mol
Exact Mass257.05
IUPAC Name2-[fluoro-methyl-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]aniline
SMILESCS(=O)(F)(CC(F)(F)F)c1ccccc1N
InChIInChI=1S/C9H11F4NOS/c1-16(13,15,6-9(10,11)12)8-5-3-2-4-7(8)14/h2-5H,6,14H2,1H3
InChIKeyYCLIRHNHUJDOCR-UHFFFAOYSA-N
XLogP2.52
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[fluoro-methyl-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]aniline?
The IUPAC name of 2-[fluoro-methyl-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]aniline (CID 176550181) is 2-[fluoro-methyl-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]aniline.
What is the SMILES notation for 2-[fluoro-methyl-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]aniline?
The canonical SMILES for 2-[fluoro-methyl-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]aniline is CS(=O)(F)(CC(F)(F)F)c1ccccc1N.
What is the InChIKey of 2-[fluoro-methyl-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]aniline?
The InChIKey is YCLIRHNHUJDOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F4NOS/c1-16(13,15,6-9(10,11)12)8-5-3-2-4-7(8)14/h2-5H,6,14H2,1H3.
What are the key properties of 2-[fluoro-methyl-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]aniline?
2-[fluoro-methyl-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]aniline has a molecular weight of 257.25 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[fluoro-methyl-oxo-(2,2,2-trifluoroethyl)-λ6-sulfanyl]aniline is sourced from PubChem (CID 176550181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).