methyl 2-amino-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate

C22H18F3NO3 — CID 122622716

IUPACmethyl 2-amino-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(COc3cccc(C(F)(F)F)c3)cc2)ccc1N
InChIInChI=1S/C22H18F3NO3/c1-28-21(27)19-11-16(9-10-20(19)26)15-7-5-14(6-8-15)13-29-18-4-2-3-17(12-18)22(23,24)25/h2-12H,13,26H2,1H3
InChIKeyXKOSKGULOLSTIZ-UHFFFAOYSA-N
MW401.38 g/mol
LogP5.32
Rot. Bonds5

About methyl 2-amino-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate

methyl 2-amino-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate (PubChem CID 122622716) has the molecular formula C22H18F3NO3 and a molecular weight of 401.38 g/mol. Its IUPAC name is methyl 2-amino-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate
PubChem CID122622716
Molecular FormulaC22H18F3NO3
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Namemethyl 2-amino-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(COc3cccc(C(F)(F)F)c3)cc2)ccc1N
InChIInChI=1S/C22H18F3NO3/c1-28-21(27)19-11-16(9-10-20(19)26)15-7-5-14(6-8-15)13-29-18-4-2-3-17(12-18)22(23,24)25/h2-12H,13,26H2,1H3
InChIKeyXKOSKGULOLSTIZ-UHFFFAOYSA-N
XLogP5.32
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.38
LogP ≤ 55.32
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 methyl 2-amino-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-amino-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate (CID 122622716) is methyl 2-amino-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-amino-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-amino-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate is COC(=O)c1cc(-c2ccc(COc3cccc(C(F)(F)F)c3)cc2)ccc1N.
What is the InChIKey of methyl 2-amino-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate?
The InChIKey is XKOSKGULOLSTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO3/c1-28-21(27)19-11-16(9-10-20(19)26)15-7-5-14(6-8-15)13-29-18-4-2-3-17(12-18)22(23,24)25/h2-12H,13,26H2,1H3.
What are the key properties of methyl 2-amino-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate?
methyl 2-amino-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate has a molecular weight of 401.38 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoate is sourced from PubChem (CID 122622716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).