N-hydroxy-4-methyl-2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]oxybenzeneamine oxide

C14H17F3N2O4 — CID 88903277

IUPACN-hydroxy-4-methyl-2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]oxybenzeneamine oxide
SMILESCc1ccc([NH+]([O-])O)c(O[C@H]2CCCN(C(=O)C(F)(F)F)C2)c1
InChIInChI=1S/C14H17F3N2O4/c1-9-4-5-11(19(21)22)12(7-9)23-10-3-2-6-18(8-10)13(20)14(15,16)17/h4-5,7,10,19,21H,2-3,6,8H2,1H3/t10-/m0/s1
InChIKeyGJRSSVJEGOZGOT-JTQLQIEISA-N
MW334.29 g/mol
LogP1.33
Rot. Bonds3

About N-hydroxy-4-methyl-2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]oxybenzeneamine oxide

N-hydroxy-4-methyl-2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]oxybenzeneamine oxide (PubChem CID 88903277) has the molecular formula C14H17F3N2O4 and a molecular weight of 334.29 g/mol. Its IUPAC name is N-hydroxy-4-methyl-2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]oxybenzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-4-methyl-2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]oxybenzeneamine oxide
PubChem CID88903277
Molecular FormulaC14H17F3N2O4
Molecular Weight334.29 g/mol
Exact Mass334.11
IUPAC NameN-hydroxy-4-methyl-2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]oxybenzeneamine oxide
SMILESCc1ccc([NH+]([O-])O)c(O[C@H]2CCCN(C(=O)C(F)(F)F)C2)c1
InChIInChI=1S/C14H17F3N2O4/c1-9-4-5-11(19(21)22)12(7-9)23-10-3-2-6-18(8-10)13(20)14(15,16)17/h4-5,7,10,19,21H,2-3,6,8H2,1H3/t10-/m0/s1
InChIKeyGJRSSVJEGOZGOT-JTQLQIEISA-N
XLogP1.33
TPSA77.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-methyl-2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]oxybenzeneamine oxide?
The IUPAC name of N-hydroxy-4-methyl-2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]oxybenzeneamine oxide (CID 88903277) is N-hydroxy-4-methyl-2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]oxybenzeneamine oxide.
What is the SMILES notation for N-hydroxy-4-methyl-2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]oxybenzeneamine oxide?
The canonical SMILES for N-hydroxy-4-methyl-2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]oxybenzeneamine oxide is Cc1ccc([NH+]([O-])O)c(O[C@H]2CCCN(C(=O)C(F)(F)F)C2)c1.
What is the InChIKey of N-hydroxy-4-methyl-2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]oxybenzeneamine oxide?
The InChIKey is GJRSSVJEGOZGOT-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17F3N2O4/c1-9-4-5-11(19(21)22)12(7-9)23-10-3-2-6-18(8-10)13(20)14(15,16)17/h4-5,7,10,19,21H,2-3,6,8H2,1H3/t10-/m0/s1.
What are the key properties of N-hydroxy-4-methyl-2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]oxybenzeneamine oxide?
N-hydroxy-4-methyl-2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]oxybenzeneamine oxide has a molecular weight of 334.29 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-methyl-2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]oxybenzeneamine oxide is sourced from PubChem (CID 88903277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).