methyl 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylate

C16H12F6N2O3 — CID 171072239

IUPACmethyl 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(Oc2ccc(F)nc2C)ncc(C(F)(F)C(F)(F)F)c1C
InChIInChI=1S/C16H12F6N2O3/c1-7-9(15(18,19)16(20,21)22)6-23-13(12(7)14(25)26-3)27-10-4-5-11(17)24-8(10)2/h4-6H,1-3H3
InChIKeyHDJWGNVFEDBZAR-UHFFFAOYSA-N
MW394.27 g/mol
LogP4.47
Rot. Bonds4

About methyl 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylate

methyl 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylate (PubChem CID 171072239) has the molecular formula C16H12F6N2O3 and a molecular weight of 394.27 g/mol. Its IUPAC name is methyl 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylate
PubChem CID171072239
Molecular FormulaC16H12F6N2O3
Molecular Weight394.27 g/mol
Exact Mass394.08
IUPAC Namemethyl 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(Oc2ccc(F)nc2C)ncc(C(F)(F)C(F)(F)F)c1C
InChIInChI=1S/C16H12F6N2O3/c1-7-9(15(18,19)16(20,21)22)6-23-13(12(7)14(25)26-3)27-10-4-5-11(17)24-8(10)2/h4-6H,1-3H3
InChIKeyHDJWGNVFEDBZAR-UHFFFAOYSA-N
XLogP4.47
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylate (CID 171072239) is methyl 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylate is COC(=O)c1c(Oc2ccc(F)nc2C)ncc(C(F)(F)C(F)(F)F)c1C.
What is the InChIKey of methyl 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylate?
The InChIKey is HDJWGNVFEDBZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N2O3/c1-7-9(15(18,19)16(20,21)22)6-23-13(12(7)14(25)26-3)27-10-4-5-11(17)24-8(10)2/h4-6H,1-3H3.
What are the key properties of methyl 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylate?
methyl 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylate has a molecular weight of 394.27 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyridine-3-carboxylate is sourced from PubChem (CID 171072239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).