[4-(trifluoromethylsulfanyl)anilino] acetate

C9H8F3NO2S — CID 141373039

IUPAC[4-(trifluoromethylsulfanyl)anilino] acetate
SMILESCC(=O)ONc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO2S/c1-6(14)15-13-7-2-4-8(5-3-7)16-9(10,11)12/h2-5,13H,1H3
InChIKeyICGAIGZOFXGAEA-UHFFFAOYSA-N
MW251.23 g/mol
LogP3.19
Rot. Bonds3

About [4-(trifluoromethylsulfanyl)anilino] acetate

[4-(trifluoromethylsulfanyl)anilino] acetate (PubChem CID 141373039) has the molecular formula C9H8F3NO2S and a molecular weight of 251.23 g/mol. Its IUPAC name is [4-(trifluoromethylsulfanyl)anilino] acetate.

Molecular Properties

Compound Name[4-(trifluoromethylsulfanyl)anilino] acetate
PubChem CID141373039
Molecular FormulaC9H8F3NO2S
Molecular Weight251.23 g/mol
Exact Mass251.02
IUPAC Name[4-(trifluoromethylsulfanyl)anilino] acetate
SMILESCC(=O)ONc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO2S/c1-6(14)15-13-7-2-4-8(5-3-7)16-9(10,11)12/h2-5,13H,1H3
InChIKeyICGAIGZOFXGAEA-UHFFFAOYSA-N
XLogP3.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(trifluoromethylsulfanyl)phenyl]carbamic acid
CID 146357026
2-methoxy-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide
CID 60719081
methyl 2-[4-(trifluoromethylsulfanyl)phenoxy]acetate
CID 2800845
N-fluoro-4-(trifluoromethylsulfanyl)aniline
CID 141223381
3-chloro-2,2-dimethyl-N-[4-(trifluoromethylsulfanyl)phenyl]propanamide
CID 63680173
4-amino-2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]butanamide
CID 80543411
[2-oxo-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl] acetate
CID 146008528
2-amino-2-methyl-N-[4-(trifluoromethylsulfanyl)phenyl]butanamide
CID 79796566
2-(propan-2-ylamino)-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide
CID 60843073
2-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]propanoate
CID 86595327
5-chloro-N-[4-(trifluoromethylsulfanyl)phenyl]pentanamide
CID 43699502
N-(5-acetamido-2-methoxyphenyl)-4-(trifluoromethylsulfanyl)benzamide
CID 26705416

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethylsulfanyl)anilino] acetate?
The IUPAC name of [4-(trifluoromethylsulfanyl)anilino] acetate (CID 141373039) is [4-(trifluoromethylsulfanyl)anilino] acetate.
What is the SMILES notation for [4-(trifluoromethylsulfanyl)anilino] acetate?
The canonical SMILES for [4-(trifluoromethylsulfanyl)anilino] acetate is CC(=O)ONc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethylsulfanyl)anilino] acetate?
The InChIKey is ICGAIGZOFXGAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2S/c1-6(14)15-13-7-2-4-8(5-3-7)16-9(10,11)12/h2-5,13H,1H3.
What are the key properties of [4-(trifluoromethylsulfanyl)anilino] acetate?
[4-(trifluoromethylsulfanyl)anilino] acetate has a molecular weight of 251.23 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethylsulfanyl)anilino] acetate is sourced from PubChem (CID 141373039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).