4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline

C10H12F3NO2S — CID 54961963

IUPAC4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline
SMILESNc1ccc(S(=O)CCOCC(F)(F)F)cc1
InChIInChI=1S/C10H12F3NO2S/c11-10(12,13)7-16-5-6-17(15)9-3-1-8(14)2-4-9/h1-4H,5-7,14H2
InChIKeyGARQRYUBPQXLHV-UHFFFAOYSA-N
MW267.27 g/mol
LogP1.96
Rot. Bonds5

About 4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline

4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline (PubChem CID 54961963) has the molecular formula C10H12F3NO2S and a molecular weight of 267.27 g/mol. Its IUPAC name is 4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline.

Molecular Properties

Compound Name4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline
PubChem CID54961963
Molecular FormulaC10H12F3NO2S
Molecular Weight267.27 g/mol
Exact Mass267.05
IUPAC Name4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline
SMILESNc1ccc(S(=O)CCOCC(F)(F)F)cc1
InChIInChI=1S/C10H12F3NO2S/c11-10(12,13)7-16-5-6-17(15)9-3-1-8(14)2-4-9/h1-4H,5-7,14H2
InChIKeyGARQRYUBPQXLHV-UHFFFAOYSA-N
XLogP1.96
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4,4,4-trifluorobutylsulfinyl)aniline
CID 115517948
2-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]-1,3-benzoxazol-6-amine
CID 61490672
1-(4-aminophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103213042
4-[2-(2,2,2-trifluoroethoxy)ethoxy]aniline
CID 43365871
4-(3-methoxy-3-methylbutyl)sulfinylaniline
CID 103020267
5-bromo-2-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]aniline
CID 81184558
3-methyl-4-(2,2,2-trifluoroethoxymethylsulfinyl)aniline
CID 106706700
4-[2-(4-fluorophenyl)sulfinylethyl]aniline
CID 61304596
2-(2,2,2-trifluoroethoxy)ethyl 5-amino-2-chlorobenzoate
CID 61490469
4-(2,2,2-trifluoroethoxymethoxymethyl)aniline
CID 106704374
2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]propan-2-amine
CID 81189354
2-chloro-4-(2-propoxyethylsulfinyl)aniline
CID 106460070

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline?
The IUPAC name of 4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline (CID 54961963) is 4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline.
What is the SMILES notation for 4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline?
The canonical SMILES for 4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline is Nc1ccc(S(=O)CCOCC(F)(F)F)cc1.
What is the InChIKey of 4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline?
The InChIKey is GARQRYUBPQXLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2S/c11-10(12,13)7-16-5-6-17(15)9-3-1-8(14)2-4-9/h1-4H,5-7,14H2.
What are the key properties of 4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline?
4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline has a molecular weight of 267.27 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2,2-trifluoroethoxy)ethylsulfinyl]aniline is sourced from PubChem (CID 54961963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).