ethyl 3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]benzoate

C21H20F7NO4 — CID 23506088

IUPACethyl 3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N(Cc2cccc(OC(F)(F)C(F)F)c2)CC(O)C(F)(F)F)c1
InChIInChI=1S/C21H20F7NO4/c1-2-32-18(31)14-6-4-7-15(10-14)29(12-17(30)20(24,25)26)11-13-5-3-8-16(9-13)33-21(27,28)19(22)23/h3-10,17,19,30H,2,11-12H2,1H3
InChIKeyFQZUWQTUJRPCGD-UHFFFAOYSA-N
MW483.38 g/mol
LogP5.03
Rot. Bonds10

About ethyl 3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]benzoate

ethyl 3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]benzoate (PubChem CID 23506088) has the molecular formula C21H20F7NO4 and a molecular weight of 483.38 g/mol. Its IUPAC name is ethyl 3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]benzoate
PubChem CID23506088
Molecular FormulaC21H20F7NO4
Molecular Weight483.38 g/mol
Exact Mass483.13
IUPAC Nameethyl 3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N(Cc2cccc(OC(F)(F)C(F)F)c2)CC(O)C(F)(F)F)c1
InChIInChI=1S/C21H20F7NO4/c1-2-32-18(31)14-6-4-7-15(10-14)29(12-17(30)20(24,25)26)11-13-5-3-8-16(9-13)33-21(27,28)19(22)23/h3-10,17,19,30H,2,11-12H2,1H3
InChIKeyFQZUWQTUJRPCGD-UHFFFAOYSA-N
XLogP5.03
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.38
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]benzoate?
The IUPAC name of ethyl 3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]benzoate (CID 23506088) is ethyl 3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]benzoate?
The canonical SMILES for ethyl 3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]benzoate is CCOC(=O)c1cccc(N(Cc2cccc(OC(F)(F)C(F)F)c2)CC(O)C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]benzoate?
The InChIKey is FQZUWQTUJRPCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F7NO4/c1-2-32-18(31)14-6-4-7-15(10-14)29(12-17(30)20(24,25)26)11-13-5-3-8-16(9-13)33-21(27,28)19(22)23/h3-10,17,19,30H,2,11-12H2,1H3.
What are the key properties of ethyl 3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]benzoate?
ethyl 3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]benzoate has a molecular weight of 483.38 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]benzoate is sourced from PubChem (CID 23506088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).