methyl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate

C12H11F4NO3 — CID 745091

IUPACmethyl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate
SMILESCOC(=O)c1c(F)c(F)c(N2CCOCC2)c(F)c1F
InChIInChI=1S/C12H11F4NO3/c1-19-12(18)6-7(13)9(15)11(10(16)8(6)14)17-2-4-20-5-3-17/h2-5H2,1H3
InChIKeyHHTOQODNBLGVLO-UHFFFAOYSA-N
MW293.22 g/mol
LogP1.87
Rot. Bonds2

About methyl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate

methyl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate (PubChem CID 745091) has the molecular formula C12H11F4NO3 and a molecular weight of 293.22 g/mol. Its IUPAC name is methyl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate
PubChem CID745091
Molecular FormulaC12H11F4NO3
Molecular Weight293.22 g/mol
Exact Mass293.07
IUPAC Namemethyl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate
SMILESCOC(=O)c1c(F)c(F)c(N2CCOCC2)c(F)c1F
InChIInChI=1S/C12H11F4NO3/c1-19-12(18)6-7(13)9(15)11(10(16)8(6)14)17-2-4-20-5-3-17/h2-5H2,1H3
InChIKeyHHTOQODNBLGVLO-UHFFFAOYSA-N
XLogP1.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate?
The IUPAC name of methyl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate (CID 745091) is methyl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate.
What is the SMILES notation for methyl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate?
The canonical SMILES for methyl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate is COC(=O)c1c(F)c(F)c(N2CCOCC2)c(F)c1F.
What is the InChIKey of methyl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate?
The InChIKey is HHTOQODNBLGVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO3/c1-19-12(18)6-7(13)9(15)11(10(16)8(6)14)17-2-4-20-5-3-17/h2-5H2,1H3.
What are the key properties of methyl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate?
methyl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate has a molecular weight of 293.22 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate is sourced from PubChem (CID 745091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).