5-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline

C11H13F4NOS — CID 54962136

IUPAC5-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline
SMILESNc1cc(F)ccc1SCCCOCC(F)(F)F
InChIInChI=1S/C11H13F4NOS/c12-8-2-3-10(9(16)6-8)18-5-1-4-17-7-11(13,14)15/h2-3,6H,1,4-5,7,16H2
InChIKeyCCSNOZMUSKLHEG-UHFFFAOYSA-N
MW283.29 g/mol
LogP3.47
Rot. Bonds6

About 5-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline

5-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline (PubChem CID 54962136) has the molecular formula C11H13F4NOS and a molecular weight of 283.29 g/mol. Its IUPAC name is 5-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline.

Molecular Properties

Compound Name5-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline
PubChem CID54962136
Molecular FormulaC11H13F4NOS
Molecular Weight283.29 g/mol
Exact Mass283.07
IUPAC Name5-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline
SMILESNc1cc(F)ccc1SCCCOCC(F)(F)F
InChIInChI=1S/C11H13F4NOS/c12-8-2-3-10(9(16)6-8)18-5-1-4-17-7-11(13,14)15/h2-3,6H,1,4-5,7,16H2
InChIKeyCCSNOZMUSKLHEG-UHFFFAOYSA-N
XLogP3.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 53.47
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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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline?
The IUPAC name of 5-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline (CID 54962136) is 5-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline.
What is the SMILES notation for 5-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline?
The canonical SMILES for 5-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline is Nc1cc(F)ccc1SCCCOCC(F)(F)F.
What is the InChIKey of 5-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline?
The InChIKey is CCSNOZMUSKLHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4NOS/c12-8-2-3-10(9(16)6-8)18-5-1-4-17-7-11(13,14)15/h2-3,6H,1,4-5,7,16H2.
What are the key properties of 5-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline?
5-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline has a molecular weight of 283.29 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline is sourced from PubChem (CID 54962136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).