(2,3,5,6-tetrafluorophenyl) 3-pyridin-3-ylpropanoate

C14H9F4NO2 — CID 166148966

IUPAC(2,3,5,6-tetrafluorophenyl) 3-pyridin-3-ylpropanoate
SMILESO=C(CCc1cccnc1)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C14H9F4NO2/c15-9-6-10(16)13(18)14(12(9)17)21-11(20)4-3-8-2-1-5-19-7-8/h1-2,5-7H,3-4H2
InChIKeyFYLXQVDMZJERJH-UHFFFAOYSA-N
MW299.22 g/mol
LogP3.18
Rot. Bonds4

About (2,3,5,6-tetrafluorophenyl) 3-pyridin-3-ylpropanoate

(2,3,5,6-tetrafluorophenyl) 3-pyridin-3-ylpropanoate (PubChem CID 166148966) has the molecular formula C14H9F4NO2 and a molecular weight of 299.22 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 3-pyridin-3-ylpropanoate
PubChem CID166148966
Molecular FormulaC14H9F4NO2
Molecular Weight299.22 g/mol
Exact Mass299.06
IUPAC Name(2,3,5,6-tetrafluorophenyl) 3-pyridin-3-ylpropanoate
SMILESO=C(CCc1cccnc1)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C14H9F4NO2/c15-9-6-10(16)13(18)14(12(9)17)21-11(20)4-3-8-2-1-5-19-7-8/h1-2,5-7H,3-4H2
InChIKeyFYLXQVDMZJERJH-UHFFFAOYSA-N
XLogP3.18
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
[(1S)-1-phenylethyl] 3-pyridin-3-ylpropanoate
CID 101402334
1,1,1-trifluoro-4-pyridin-3-ylbutan-2-one
CID 129453005
ethyl 3-pyridin-3-ylpropanoate;hydrazine;3-pyridin-3-ylpropanehydrazide
CID 159498879
2-oxo-4-pyridin-3-ylbutanoic acid
CID 12014964
6-methyl-1-pyridin-3-ylheptane-3,5-dione
CID 159181392
1-(3-bromo-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one
CID 105083823
1-(3-chloro-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one
CID 103042840
methyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate
CID 115174685
2-(3-pyridin-3-ylpropanoyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylic acid
CID 138680447
1-amino-4-pyridin-3-ylbutan-2-one
CID 82414894

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-pyridin-3-ylpropanoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-pyridin-3-ylpropanoate (CID 166148966) is (2,3,5,6-tetrafluorophenyl) 3-pyridin-3-ylpropanoate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 3-pyridin-3-ylpropanoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 3-pyridin-3-ylpropanoate is O=C(CCc1cccnc1)Oc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-pyridin-3-ylpropanoate?
The InChIKey is FYLXQVDMZJERJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4NO2/c15-9-6-10(16)13(18)14(12(9)17)21-11(20)4-3-8-2-1-5-19-7-8/h1-2,5-7H,3-4H2.
What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-pyridin-3-ylpropanoate?
(2,3,5,6-tetrafluorophenyl) 3-pyridin-3-ylpropanoate has a molecular weight of 299.22 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 3-pyridin-3-ylpropanoate is sourced from PubChem (CID 166148966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).