ethyl 3-(2-fluoro-4-pyridinyl)-3-oxo-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate

C19H16F5NO4 — CID 22261762

IUPACethyl 3-(2-fluoro-4-pyridinyl)-3-oxo-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate
SMILESCCOC(=O)C(Cc1cccc(OC(F)(F)C(F)F)c1)C(=O)c1ccnc(F)c1
InChIInChI=1S/C19H16F5NO4/c1-2-28-17(27)14(16(26)12-6-7-25-15(20)10-12)9-11-4-3-5-13(8-11)29-19(23,24)18(21)22/h3-8,10,14,18H,2,9H2,1H3
InChIKeyWDKBNRKTSASHHD-UHFFFAOYSA-N
MW417.33 g/mol
LogP4.06
Rot. Bonds9

About ethyl 3-(2-fluoro-4-pyridinyl)-3-oxo-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate

ethyl 3-(2-fluoro-4-pyridinyl)-3-oxo-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate (PubChem CID 22261762) has the molecular formula C19H16F5NO4 and a molecular weight of 417.33 g/mol. Its IUPAC name is ethyl 3-(2-fluoro-4-pyridinyl)-3-oxo-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(2-fluoro-4-pyridinyl)-3-oxo-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate
PubChem CID22261762
Molecular FormulaC19H16F5NO4
Molecular Weight417.33 g/mol
Exact Mass417.10
IUPAC Nameethyl 3-(2-fluoro-4-pyridinyl)-3-oxo-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate
SMILESCCOC(=O)C(Cc1cccc(OC(F)(F)C(F)F)c1)C(=O)c1ccnc(F)c1
InChIInChI=1S/C19H16F5NO4/c1-2-28-17(27)14(16(26)12-6-7-25-15(20)10-12)9-11-4-3-5-13(8-11)29-19(23,24)18(21)22/h3-8,10,14,18H,2,9H2,1H3
InChIKeyWDKBNRKTSASHHD-UHFFFAOYSA-N
XLogP4.06
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(2-fluoro-4-pyridinyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol
CID 22261630
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate
CID 10569299
methyl 4-[2-amino-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]benzoate
CID 22261714
ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-oxopropanoate
CID 22261940
1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
CID 91658409
[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine
CID 18407225
1-heptyl-3-(1,1,2,2-tetrafluoroethoxy)benzene
CID 59545774
N-[1-(2-fluoro-4-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
CID 11955402
2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine
CID 3053563
ethyl 2-[[3-(3-ethoxy-3-oxopropyl)phenyl]methyl]-3-oxo-3-phenylpropanoate
CID 54051425
2-methyl-N-[1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyridine-4-carboxamide
CID 160840469

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-fluoro-4-pyridinyl)-3-oxo-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate?
The IUPAC name of ethyl 3-(2-fluoro-4-pyridinyl)-3-oxo-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate (CID 22261762) is ethyl 3-(2-fluoro-4-pyridinyl)-3-oxo-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate.
What is the SMILES notation for ethyl 3-(2-fluoro-4-pyridinyl)-3-oxo-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate?
The canonical SMILES for ethyl 3-(2-fluoro-4-pyridinyl)-3-oxo-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate is CCOC(=O)C(Cc1cccc(OC(F)(F)C(F)F)c1)C(=O)c1ccnc(F)c1.
What is the InChIKey of ethyl 3-(2-fluoro-4-pyridinyl)-3-oxo-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate?
The InChIKey is WDKBNRKTSASHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5NO4/c1-2-28-17(27)14(16(26)12-6-7-25-15(20)10-12)9-11-4-3-5-13(8-11)29-19(23,24)18(21)22/h3-8,10,14,18H,2,9H2,1H3.
What are the key properties of ethyl 3-(2-fluoro-4-pyridinyl)-3-oxo-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate?
ethyl 3-(2-fluoro-4-pyridinyl)-3-oxo-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate has a molecular weight of 417.33 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-fluoro-4-pyridinyl)-3-oxo-2-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]propanoate is sourced from PubChem (CID 22261762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).