N-[3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]hydroxylamine

C22H21F3N2O3 — CID 54572039

About N-[3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]hydroxylamine

N-[3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]hydroxylamine (PubChem CID 54572039) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is N-[3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]hydroxylamine.

Molecular Properties

• Compound Name: N-[3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]hydroxylamine
• PubChem CID: 54572039
• Molecular Formula: C22H21F3N2O3
• Molecular Weight: 418.42 g/mol
• Exact Mass: 418.15
• IUPAC Name: N-[3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]hydroxylamine
• SMILES: CC(=CCNO)c1cc(C)cc(OCc2coc(-c3ccc(C(F)(F)F)cc3)n2)c1
• InChI: InChI=1S/C22H21F3N2O3/c1-14-9-17(15(2)7-8-26-28)11-20(10-14)29-12-19-13-30-21(27-19)16-3-5-18(6-4-16)22(23,24)25/h3-7,9-11,13,26,28H,8,12H2,1-2H3
• InChIKey: ZXYZIWQNLFTDJX-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 67.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.42
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]hydroxylamine?

The IUPAC name of N-[3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]hydroxylamine (CID 54572039) is N-[3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]hydroxylamine.

What is the SMILES notation for N-[3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]hydroxylamine?

The canonical SMILES for N-[3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]hydroxylamine is CC(=CCNO)c1cc(C)cc(OCc2coc(-c3ccc(C(F)(F)F)cc3)n2)c1.

What is the InChIKey of N-[3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]hydroxylamine?

The InChIKey is ZXYZIWQNLFTDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-14-9-17(15(2)7-8-26-28)11-20(10-14)29-12-19-13-30-21(27-19)16-3-5-18(6-4-16)22(23,24)25/h3-7,9-11,13,26,28H,8,12H2,1-2H3.

What are the key properties of N-[3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]hydroxylamine?

N-[3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]hydroxylamine has a molecular weight of 418.42 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-methyl-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enyl]hydroxylamine is sourced from PubChem (CID 54572039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).