3-[4-(trifluoromethylsulfonyl)phenoxy]aniline

C13H10F3NO3S — CID 61027960

IUPAC3-[4-(trifluoromethylsulfonyl)phenoxy]aniline
SMILESNc1cccc(Oc2ccc(S(=O)(=O)C(F)(F)F)cc2)c1
InChIInChI=1S/C13H10F3NO3S/c14-13(15,16)21(18,19)12-6-4-10(5-7-12)20-11-3-1-2-9(17)8-11/h1-8H,17H2
InChIKeyVGCWJUIBOODTGM-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.35
Rot. Bonds3

About 3-[4-(trifluoromethylsulfonyl)phenoxy]aniline

3-[4-(trifluoromethylsulfonyl)phenoxy]aniline (PubChem CID 61027960) has the molecular formula C13H10F3NO3S and a molecular weight of 317.29 g/mol. Its IUPAC name is 3-[4-(trifluoromethylsulfonyl)phenoxy]aniline.

Molecular Properties

Compound Name3-[4-(trifluoromethylsulfonyl)phenoxy]aniline
PubChem CID61027960
Molecular FormulaC13H10F3NO3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Name3-[4-(trifluoromethylsulfonyl)phenoxy]aniline
SMILESNc1cccc(Oc2ccc(S(=O)(=O)C(F)(F)F)cc2)c1
InChIInChI=1S/C13H10F3NO3S/c14-13(15,16)21(18,19)12-6-4-10(5-7-12)20-11-3-1-2-9(17)8-11/h1-8H,17H2
InChIKeyVGCWJUIBOODTGM-UHFFFAOYSA-N
XLogP3.35
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethylsulfonyl)phenoxy]aniline?
The IUPAC name of 3-[4-(trifluoromethylsulfonyl)phenoxy]aniline (CID 61027960) is 3-[4-(trifluoromethylsulfonyl)phenoxy]aniline.
What is the SMILES notation for 3-[4-(trifluoromethylsulfonyl)phenoxy]aniline?
The canonical SMILES for 3-[4-(trifluoromethylsulfonyl)phenoxy]aniline is Nc1cccc(Oc2ccc(S(=O)(=O)C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[4-(trifluoromethylsulfonyl)phenoxy]aniline?
The InChIKey is VGCWJUIBOODTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S/c14-13(15,16)21(18,19)12-6-4-10(5-7-12)20-11-3-1-2-9(17)8-11/h1-8H,17H2.
What are the key properties of 3-[4-(trifluoromethylsulfonyl)phenoxy]aniline?
3-[4-(trifluoromethylsulfonyl)phenoxy]aniline has a molecular weight of 317.29 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethylsulfonyl)phenoxy]aniline is sourced from PubChem (CID 61027960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).