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

C11H14F3NO3S — CID 81181014

IUPAC3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
SMILESNc1cccc(S(=O)(=O)CCCOCC(F)(F)F)c1
InChIInChI=1S/C11H14F3NO3S/c12-11(13,14)8-18-5-2-6-19(16,17)10-4-1-3-9(15)7-10/h1,3-4,7H,2,5-6,8,15H2
InChIKeyFUQBQFSGSUXERF-UHFFFAOYSA-N
MW297.30 g/mol
LogP2.01
Rot. Bonds6

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

3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline (PubChem CID 81181014) has the molecular formula C11H14F3NO3S and a molecular weight of 297.30 g/mol. Its IUPAC name is 3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline.

Molecular Properties

Compound Name3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
PubChem CID81181014
Molecular FormulaC11H14F3NO3S
Molecular Weight297.30 g/mol
Exact Mass297.06
IUPAC Name3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
SMILESNc1cccc(S(=O)(=O)CCCOCC(F)(F)F)c1
InChIInChI=1S/C11H14F3NO3S/c12-11(13,14)8-18-5-2-6-19(16,17)10-4-1-3-9(15)7-10/h1,3-4,7H,2,5-6,8,15H2
InChIKeyFUQBQFSGSUXERF-UHFFFAOYSA-N
XLogP2.01
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.01
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline?
The IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline (CID 81181014) is 3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline.
What is the SMILES notation for 3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline?
The canonical SMILES for 3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline is Nc1cccc(S(=O)(=O)CCCOCC(F)(F)F)c1.
What is the InChIKey of 3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline?
The InChIKey is FUQBQFSGSUXERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3S/c12-11(13,14)8-18-5-2-6-19(16,17)10-4-1-3-9(15)7-10/h1,3-4,7H,2,5-6,8,15H2.
What are the key properties of 3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline?
3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline has a molecular weight of 297.30 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline is sourced from PubChem (CID 81181014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).