methyl 3-(1,1,2,2,2-pentafluoroethyl)-4-pyridin-3-yloxybenzoate

C15H10F5NO3 — CID 19360347

IUPACmethyl 3-(1,1,2,2,2-pentafluoroethyl)-4-pyridin-3-yloxybenzoate
SMILESCOC(=O)c1ccc(Oc2cccnc2)c(C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C15H10F5NO3/c1-23-13(22)9-4-5-12(24-10-3-2-6-21-8-10)11(7-9)14(16,17)15(18,19)20/h2-8H,1H3
InChIKeyAHFRIJNJYZKUSD-UHFFFAOYSA-N
MW347.24 g/mol
LogP4.31
Rot. Bonds4

About methyl 3-(1,1,2,2,2-pentafluoroethyl)-4-pyridin-3-yloxybenzoate

methyl 3-(1,1,2,2,2-pentafluoroethyl)-4-pyridin-3-yloxybenzoate (PubChem CID 19360347) has the molecular formula C15H10F5NO3 and a molecular weight of 347.24 g/mol. Its IUPAC name is methyl 3-(1,1,2,2,2-pentafluoroethyl)-4-pyridin-3-yloxybenzoate.

Molecular Properties

Compound Namemethyl 3-(1,1,2,2,2-pentafluoroethyl)-4-pyridin-3-yloxybenzoate
PubChem CID19360347
Molecular FormulaC15H10F5NO3
Molecular Weight347.24 g/mol
Exact Mass347.06
IUPAC Namemethyl 3-(1,1,2,2,2-pentafluoroethyl)-4-pyridin-3-yloxybenzoate
SMILESCOC(=O)c1ccc(Oc2cccnc2)c(C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C15H10F5NO3/c1-23-13(22)9-4-5-12(24-10-3-2-6-21-8-10)11(7-9)14(16,17)15(18,19)20/h2-8H,1H3
InChIKeyAHFRIJNJYZKUSD-UHFFFAOYSA-N
XLogP4.31
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 3-(1,1,2,2,2-pentafluoroethyl)-4-pyridin-3-yloxybenzoate?
The IUPAC name of methyl 3-(1,1,2,2,2-pentafluoroethyl)-4-pyridin-3-yloxybenzoate (CID 19360347) is methyl 3-(1,1,2,2,2-pentafluoroethyl)-4-pyridin-3-yloxybenzoate.
What is the SMILES notation for methyl 3-(1,1,2,2,2-pentafluoroethyl)-4-pyridin-3-yloxybenzoate?
The canonical SMILES for methyl 3-(1,1,2,2,2-pentafluoroethyl)-4-pyridin-3-yloxybenzoate is COC(=O)c1ccc(Oc2cccnc2)c(C(F)(F)C(F)(F)F)c1.
What is the InChIKey of methyl 3-(1,1,2,2,2-pentafluoroethyl)-4-pyridin-3-yloxybenzoate?
The InChIKey is AHFRIJNJYZKUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F5NO3/c1-23-13(22)9-4-5-12(24-10-3-2-6-21-8-10)11(7-9)14(16,17)15(18,19)20/h2-8H,1H3.
What are the key properties of methyl 3-(1,1,2,2,2-pentafluoroethyl)-4-pyridin-3-yloxybenzoate?
methyl 3-(1,1,2,2,2-pentafluoroethyl)-4-pyridin-3-yloxybenzoate has a molecular weight of 347.24 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,1,2,2,2-pentafluoroethyl)-4-pyridin-3-yloxybenzoate is sourced from PubChem (CID 19360347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).