4-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline

C10H11F4NOS — CID 79148523

IUPAC4-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline
SMILESNc1ccc(F)cc1SCCOCC(F)(F)F
InChIInChI=1S/C10H11F4NOS/c11-7-1-2-8(15)9(5-7)17-4-3-16-6-10(12,13)14/h1-2,5H,3-4,6,15H2
InChIKeyFZLVDQJDLKKRLT-UHFFFAOYSA-N
MW269.26 g/mol
LogP3.08
Rot. Bonds5

About 4-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline

4-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline (PubChem CID 79148523) has the molecular formula C10H11F4NOS and a molecular weight of 269.26 g/mol. Its IUPAC name is 4-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline
PubChem CID79148523
Molecular FormulaC10H11F4NOS
Molecular Weight269.26 g/mol
Exact Mass269.05
IUPAC Name4-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline
SMILESNc1ccc(F)cc1SCCOCC(F)(F)F
InChIInChI=1S/C10H11F4NOS/c11-7-1-2-8(15)9(5-7)17-4-3-16-6-10(12,13)14/h1-2,5H,3-4,6,15H2
InChIKeyFZLVDQJDLKKRLT-UHFFFAOYSA-N
XLogP3.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 53.08
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'}

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Related Compounds

5-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline
CID 54962136
4-fluoro-2-[2-(2-methylpropoxy)ethylsulfanyl]aniline
CID 106453386
4-fluoro-2-(2-phenoxyethylsulfanyl)aniline
CID 79148795
2-[2-(2-aminoethoxy)ethylsulfanyl]-5-fluoroaniline
CID 103482663
4-fluoro-2-[2-(4-methylphenoxy)ethylsulfanyl]aniline
CID 79144279
4-fluoro-2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]aniline
CID 79147727
4-fluoro-2-nonylsulfanylaniline
CID 79147730
4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81183092
4-ethoxy-2-(2,2,2-trifluoroethoxymethylsulfanyl)aniline
CID 106705107
3-(2-amino-5-fluorophenyl)sulfanyl-N,N-dimethylpropanamide
CID 79147838
ethyl 3-(2-amino-5-fluorophenyl)sulfanylpropanoate
CID 79147797
2-methyl-1-oxido-4-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethylsulfanyl]pyridin-1-ium
CID 139756533

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline?
The IUPAC name of 4-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline (CID 79148523) is 4-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline.
What is the SMILES notation for 4-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline?
The canonical SMILES for 4-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline is Nc1ccc(F)cc1SCCOCC(F)(F)F.
What is the InChIKey of 4-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline?
The InChIKey is FZLVDQJDLKKRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F4NOS/c11-7-1-2-8(15)9(5-7)17-4-3-16-6-10(12,13)14/h1-2,5H,3-4,6,15H2.
What are the key properties of 4-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline?
4-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline has a molecular weight of 269.26 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]aniline is sourced from PubChem (CID 79148523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).