ethyl 5-(difluoromethyl)-3-morpholin-4-ylpyridine-2-carboxylate

C13H16F2N2O3 — CID 134461733

IUPACethyl 5-(difluoromethyl)-3-morpholin-4-ylpyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(C(F)F)cc1N1CCOCC1
InChIInChI=1S/C13H16F2N2O3/c1-2-20-13(18)11-10(17-3-5-19-6-4-17)7-9(8-16-11)12(14)15/h7-8,12H,2-6H2,1H3
InChIKeyARMWPXIEPABVEV-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.03
Rot. Bonds4

About ethyl 5-(difluoromethyl)-3-morpholin-4-ylpyridine-2-carboxylate

ethyl 5-(difluoromethyl)-3-morpholin-4-ylpyridine-2-carboxylate (PubChem CID 134461733) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-3-morpholin-4-ylpyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-3-morpholin-4-ylpyridine-2-carboxylate
PubChem CID134461733
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Nameethyl 5-(difluoromethyl)-3-morpholin-4-ylpyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(C(F)F)cc1N1CCOCC1
InChIInChI=1S/C13H16F2N2O3/c1-2-20-13(18)11-10(17-3-5-19-6-4-17)7-9(8-16-11)12(14)15/h7-8,12H,2-6H2,1H3
InChIKeyARMWPXIEPABVEV-UHFFFAOYSA-N
XLogP2.03
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-3-morpholin-4-ylpyridine-2-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-3-morpholin-4-ylpyridine-2-carboxylate (CID 134461733) is ethyl 5-(difluoromethyl)-3-morpholin-4-ylpyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-3-morpholin-4-ylpyridine-2-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-3-morpholin-4-ylpyridine-2-carboxylate is CCOC(=O)c1ncc(C(F)F)cc1N1CCOCC1.
What is the InChIKey of ethyl 5-(difluoromethyl)-3-morpholin-4-ylpyridine-2-carboxylate?
The InChIKey is ARMWPXIEPABVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-2-20-13(18)11-10(17-3-5-19-6-4-17)7-9(8-16-11)12(14)15/h7-8,12H,2-6H2,1H3.
What are the key properties of ethyl 5-(difluoromethyl)-3-morpholin-4-ylpyridine-2-carboxylate?
ethyl 5-(difluoromethyl)-3-morpholin-4-ylpyridine-2-carboxylate has a molecular weight of 286.28 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-3-morpholin-4-ylpyridine-2-carboxylate is sourced from PubChem (CID 134461733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).