[4-(oxan-4-ylamino)phenyl] trifluoromethanesulfonate

C12H14F3NO4S — CID 87679242

IUPAC[4-(oxan-4-ylamino)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(NC2CCOCC2)cc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO4S/c13-12(14,15)21(17,18)20-11-3-1-9(2-4-11)16-10-5-7-19-8-6-10/h1-4,10,16H,5-8H2
InChIKeyYPDCJOQJQURZCW-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.51
Rot. Bonds4

About [4-(oxan-4-ylamino)phenyl] trifluoromethanesulfonate

[4-(oxan-4-ylamino)phenyl] trifluoromethanesulfonate (PubChem CID 87679242) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is [4-(oxan-4-ylamino)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(oxan-4-ylamino)phenyl] trifluoromethanesulfonate
PubChem CID87679242
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Name[4-(oxan-4-ylamino)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(NC2CCOCC2)cc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO4S/c13-12(14,15)21(17,18)20-11-3-1-9(2-4-11)16-10-5-7-19-8-6-10/h1-4,10,16H,5-8H2
InChIKeyYPDCJOQJQURZCW-UHFFFAOYSA-N
XLogP2.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[4-(4-Propylpiperazin-1-yl)phenyl] trifluoromethanesulfonate
CID 57387557
N-[4-(trifluoromethylsulfonyloxy)phenyl]acetamide
CID 11818402
Trifluoromethanesulfonic acid 4-morpholinophenyl ester
CID 11404136
[2-[Oxan-4-yl(trifluoromethylsulfonyl)amino]phenyl] trifluoromethanesulfonate
CID 135073754
(4-Acetamidophenyl) 1,1-difluoro-2-oxo-2-piperidin-1-ylethanesulfonate
CID 1745947
Methanesulfonic acid, trifluoro-, 4-(dimethylamino)phenyl ester
CID 12141393
2-Morpholin-4-ylphenyl trifluoromethanesulfonate
CID 17982864
(4-Piperazin-1-ylphenyl) trifluoromethanesulfonate
CID 23288768
[4-(Trifluoromethylamino)phenyl] trifluoromethanesulfonate
CID 53807026
N-(3-methoxypropyl)-4-(trifluoromethoxy)aniline
CID 54935363
[1,1,2,2,3,3-Hexafluoro-3-(4-piperidin-1-ylphenoxy)sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 59302261
(4-Piperidin-1-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
CID 59302262

Frequently Asked Questions

What is the IUPAC name of [4-(oxan-4-ylamino)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(oxan-4-ylamino)phenyl] trifluoromethanesulfonate (CID 87679242) is [4-(oxan-4-ylamino)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(oxan-4-ylamino)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(oxan-4-ylamino)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(NC2CCOCC2)cc1)C(F)(F)F.
What is the InChIKey of [4-(oxan-4-ylamino)phenyl] trifluoromethanesulfonate?
The InChIKey is YPDCJOQJQURZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c13-12(14,15)21(17,18)20-11-3-1-9(2-4-11)16-10-5-7-19-8-6-10/h1-4,10,16H,5-8H2.
What are the key properties of [4-(oxan-4-ylamino)phenyl] trifluoromethanesulfonate?
[4-(oxan-4-ylamino)phenyl] trifluoromethanesulfonate has a molecular weight of 325.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxan-4-ylamino)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87679242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).