4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline

C11H13F4NO3S — CID 81183092

IUPAC4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
SMILESNc1ccc(F)cc1S(=O)(=O)CCCOCC(F)(F)F
InChIInChI=1S/C11H13F4NO3S/c12-8-2-3-9(16)10(6-8)20(17,18)5-1-4-19-7-11(13,14)15/h2-3,6H,1,4-5,7,16H2
InChIKeyYDRARNYXMVSREI-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.15
Rot. Bonds6

About 4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline

4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline (PubChem CID 81183092) has the molecular formula C11H13F4NO3S and a molecular weight of 315.29 g/mol. Its IUPAC name is 4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
PubChem CID81183092
Molecular FormulaC11H13F4NO3S
Molecular Weight315.29 g/mol
Exact Mass315.06
IUPAC Name4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
SMILESNc1ccc(F)cc1S(=O)(=O)CCCOCC(F)(F)F
InChIInChI=1S/C11H13F4NO3S/c12-8-2-3-9(16)10(6-8)20(17,18)5-1-4-19-7-11(13,14)15/h2-3,6H,1,4-5,7,16H2
InChIKeyYDRARNYXMVSREI-UHFFFAOYSA-N
XLogP2.15
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]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-fluoro-2-(2,2,2-trifluoroethylsulfonyl)aniline
CID 81183095
5-methyl-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81191592
2-chloro-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81200627
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81192362
4-fluoro-2-(4-methylpentylsulfonyl)aniline
CID 83163308
3-methoxy-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81200862
5-(2-amino-5-fluorophenyl)sulfonylpentanenitrile
CID 81183168
3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81181014
2-amino-N-(2-butoxyethyl)-5-fluorobenzenesulfonamide
CID 61171428
4-methyl-2-(2,2,2-trifluoroethoxymethylsulfonyl)aniline
CID 106706719
5-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]aniline
CID 54962136
4-methyl-2-(4,4,4-trifluorobutylsulfonyl)aniline
CID 115519811

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline?
The IUPAC name of 4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline (CID 81183092) is 4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline.
What is the SMILES notation for 4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline?
The canonical SMILES for 4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline is Nc1ccc(F)cc1S(=O)(=O)CCCOCC(F)(F)F.
What is the InChIKey of 4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline?
The InChIKey is YDRARNYXMVSREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4NO3S/c12-8-2-3-9(16)10(6-8)20(17,18)5-1-4-19-7-11(13,14)15/h2-3,6H,1,4-5,7,16H2.
What are the key properties of 4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline?
4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline has a molecular weight of 315.29 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline is sourced from PubChem (CID 81183092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).