methyl 3-ethoxy-4-methyl-5-[2-(trifluoromethyl)morpholin-4-yl]benzoate

C16H20F3NO4 — CID 178103449

IUPACmethyl 3-ethoxy-4-methyl-5-[2-(trifluoromethyl)morpholin-4-yl]benzoate
SMILESCCOc1cc(C(=O)OC)cc(N2CCOC(C(F)(F)F)C2)c1C
InChIInChI=1S/C16H20F3NO4/c1-4-23-13-8-11(15(21)22-3)7-12(10(13)2)20-5-6-24-14(9-20)16(17,18)19/h7-8,14H,4-6,9H2,1-3H3
InChIKeyDPLHJVPXUAVZPL-UHFFFAOYSA-N
MW347.33 g/mol
LogP2.95
Rot. Bonds4

About methyl 3-ethoxy-4-methyl-5-[2-(trifluoromethyl)morpholin-4-yl]benzoate

methyl 3-ethoxy-4-methyl-5-[2-(trifluoromethyl)morpholin-4-yl]benzoate (PubChem CID 178103449) has the molecular formula C16H20F3NO4 and a molecular weight of 347.33 g/mol. Its IUPAC name is methyl 3-ethoxy-4-methyl-5-[2-(trifluoromethyl)morpholin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-ethoxy-4-methyl-5-[2-(trifluoromethyl)morpholin-4-yl]benzoate
PubChem CID178103449
Molecular FormulaC16H20F3NO4
Molecular Weight347.33 g/mol
Exact Mass347.13
IUPAC Namemethyl 3-ethoxy-4-methyl-5-[2-(trifluoromethyl)morpholin-4-yl]benzoate
SMILESCCOc1cc(C(=O)OC)cc(N2CCOC(C(F)(F)F)C2)c1C
InChIInChI=1S/C16H20F3NO4/c1-4-23-13-8-11(15(21)22-3)7-12(10(13)2)20-5-6-24-14(9-20)16(17,18)19/h7-8,14H,4-6,9H2,1-3H3
InChIKeyDPLHJVPXUAVZPL-UHFFFAOYSA-N
XLogP2.95
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-ethoxy-4-methyl-5-[2-(trifluoromethyl)morpholin-4-yl]benzoate?
The IUPAC name of methyl 3-ethoxy-4-methyl-5-[2-(trifluoromethyl)morpholin-4-yl]benzoate (CID 178103449) is methyl 3-ethoxy-4-methyl-5-[2-(trifluoromethyl)morpholin-4-yl]benzoate.
What is the SMILES notation for methyl 3-ethoxy-4-methyl-5-[2-(trifluoromethyl)morpholin-4-yl]benzoate?
The canonical SMILES for methyl 3-ethoxy-4-methyl-5-[2-(trifluoromethyl)morpholin-4-yl]benzoate is CCOc1cc(C(=O)OC)cc(N2CCOC(C(F)(F)F)C2)c1C.
What is the InChIKey of methyl 3-ethoxy-4-methyl-5-[2-(trifluoromethyl)morpholin-4-yl]benzoate?
The InChIKey is DPLHJVPXUAVZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO4/c1-4-23-13-8-11(15(21)22-3)7-12(10(13)2)20-5-6-24-14(9-20)16(17,18)19/h7-8,14H,4-6,9H2,1-3H3.
What are the key properties of methyl 3-ethoxy-4-methyl-5-[2-(trifluoromethyl)morpholin-4-yl]benzoate?
methyl 3-ethoxy-4-methyl-5-[2-(trifluoromethyl)morpholin-4-yl]benzoate has a molecular weight of 347.33 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethoxy-4-methyl-5-[2-(trifluoromethyl)morpholin-4-yl]benzoate is sourced from PubChem (CID 178103449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).