2-O-[1-amino-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] 1-O-methyl oxalate

C19H18F3NO5 — CID 57107865

IUPAC2-O-[1-amino-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] 1-O-methyl oxalate
SMILESCOC(=O)C(=O)OC(N)CC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C19H18F3NO5/c1-26-17(24)18(25)28-16(23)11-15(12-5-3-2-4-6-12)27-14-9-7-13(8-10-14)19(20,21)22/h2-10,15-16H,11,23H2,1H3
InChIKeyWXLDYLRQAVTKGK-UHFFFAOYSA-N
MW397.35 g/mol
LogP3.22
Rot. Bonds6

About 2-O-[1-amino-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] 1-O-methyl oxalate

2-O-[1-amino-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] 1-O-methyl oxalate (PubChem CID 57107865) has the molecular formula C19H18F3NO5 and a molecular weight of 397.35 g/mol. Its IUPAC name is 2-O-[1-amino-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] 1-O-methyl oxalate.

Molecular Properties

Compound Name2-O-[1-amino-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] 1-O-methyl oxalate
PubChem CID57107865
Molecular FormulaC19H18F3NO5
Molecular Weight397.35 g/mol
Exact Mass397.11
IUPAC Name2-O-[1-amino-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] 1-O-methyl oxalate
SMILESCOC(=O)C(=O)OC(N)CC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C19H18F3NO5/c1-26-17(24)18(25)28-16(23)11-15(12-5-3-2-4-6-12)27-14-9-7-13(8-10-14)19(20,21)22/h2-10,15-16H,11,23H2,1H3
InChIKeyWXLDYLRQAVTKGK-UHFFFAOYSA-N
XLogP3.22
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-[1-amino-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] 1-O-methyl oxalate?
The IUPAC name of 2-O-[1-amino-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] 1-O-methyl oxalate (CID 57107865) is 2-O-[1-amino-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] 1-O-methyl oxalate.
What is the SMILES notation for 2-O-[1-amino-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] 1-O-methyl oxalate?
The canonical SMILES for 2-O-[1-amino-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] 1-O-methyl oxalate is COC(=O)C(=O)OC(N)CC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of 2-O-[1-amino-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] 1-O-methyl oxalate?
The InChIKey is WXLDYLRQAVTKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO5/c1-26-17(24)18(25)28-16(23)11-15(12-5-3-2-4-6-12)27-14-9-7-13(8-10-14)19(20,21)22/h2-10,15-16H,11,23H2,1H3.
What are the key properties of 2-O-[1-amino-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] 1-O-methyl oxalate?
2-O-[1-amino-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] 1-O-methyl oxalate has a molecular weight of 397.35 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[1-amino-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] 1-O-methyl oxalate is sourced from PubChem (CID 57107865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).