propan-2-yl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate

C14H15F4NO3 — CID 1353275

IUPACpropan-2-yl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate
SMILESCC(C)OC(=O)c1c(F)c(F)c(N2CCOCC2)c(F)c1F
InChIInChI=1S/C14H15F4NO3/c1-7(2)22-14(20)8-9(15)11(17)13(12(18)10(8)16)19-3-5-21-6-4-19/h7H,3-6H2,1-2H3
InChIKeyGMDHYRKUFXRKIH-UHFFFAOYSA-N
MW321.27 g/mol
LogP2.64
Rot. Bonds3

About propan-2-yl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate

propan-2-yl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate (PubChem CID 1353275) has the molecular formula C14H15F4NO3 and a molecular weight of 321.27 g/mol. Its IUPAC name is propan-2-yl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namepropan-2-yl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate
PubChem CID1353275
Molecular FormulaC14H15F4NO3
Molecular Weight321.27 g/mol
Exact Mass321.10
IUPAC Namepropan-2-yl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate
SMILESCC(C)OC(=O)c1c(F)c(F)c(N2CCOCC2)c(F)c1F
InChIInChI=1S/C14H15F4NO3/c1-7(2)22-14(20)8-9(15)11(17)13(12(18)10(8)16)19-3-5-21-6-4-19/h7H,3-6H2,1-2H3
InChIKeyGMDHYRKUFXRKIH-UHFFFAOYSA-N
XLogP2.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 52.64
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 propan-2-yl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate?
The IUPAC name of propan-2-yl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate (CID 1353275) is propan-2-yl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate.
What is the SMILES notation for propan-2-yl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate?
The canonical SMILES for propan-2-yl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate is CC(C)OC(=O)c1c(F)c(F)c(N2CCOCC2)c(F)c1F.
What is the InChIKey of propan-2-yl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate?
The InChIKey is GMDHYRKUFXRKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4NO3/c1-7(2)22-14(20)8-9(15)11(17)13(12(18)10(8)16)19-3-5-21-6-4-19/h7H,3-6H2,1-2H3.
What are the key properties of propan-2-yl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate?
propan-2-yl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate has a molecular weight of 321.27 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,3,5,6-tetrafluoro-4-morpholin-4-ylbenzoate is sourced from PubChem (CID 1353275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).