ethyl 1-[[2-(difluoromethyl)phenyl]methyl]-3,6-dimethyl-2H-pyridine-5-carboxylate

C18H21F2NO2 — CID 129300752

IUPACethyl 1-[[2-(difluoromethyl)phenyl]methyl]-3,6-dimethyl-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2C(F)F)CC(C)=C1
InChIInChI=1S/C18H21F2NO2/c1-4-23-18(22)16-9-12(2)10-21(13(16)3)11-14-7-5-6-8-15(14)17(19)20/h5-9,17H,4,10-11H2,1-3H3
InChIKeyHRXIPKDYRMWSAW-UHFFFAOYSA-N
MW321.37 g/mol
LogP4.22
Rot. Bonds5

About ethyl 1-[[2-(difluoromethyl)phenyl]methyl]-3,6-dimethyl-2H-pyridine-5-carboxylate

ethyl 1-[[2-(difluoromethyl)phenyl]methyl]-3,6-dimethyl-2H-pyridine-5-carboxylate (PubChem CID 129300752) has the molecular formula C18H21F2NO2 and a molecular weight of 321.37 g/mol. Its IUPAC name is ethyl 1-[[2-(difluoromethyl)phenyl]methyl]-3,6-dimethyl-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-(difluoromethyl)phenyl]methyl]-3,6-dimethyl-2H-pyridine-5-carboxylate
PubChem CID129300752
Molecular FormulaC18H21F2NO2
Molecular Weight321.37 g/mol
Exact Mass321.15
IUPAC Nameethyl 1-[[2-(difluoromethyl)phenyl]methyl]-3,6-dimethyl-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2C(F)F)CC(C)=C1
InChIInChI=1S/C18H21F2NO2/c1-4-23-18(22)16-9-12(2)10-21(13(16)3)11-14-7-5-6-8-15(14)17(19)20/h5-9,17H,4,10-11H2,1-3H3
InChIKeyHRXIPKDYRMWSAW-UHFFFAOYSA-N
XLogP4.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-(difluoromethyl)phenyl]methyl]-3,6-dimethyl-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 1-[[2-(difluoromethyl)phenyl]methyl]-3,6-dimethyl-2H-pyridine-5-carboxylate (CID 129300752) is ethyl 1-[[2-(difluoromethyl)phenyl]methyl]-3,6-dimethyl-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-[[2-(difluoromethyl)phenyl]methyl]-3,6-dimethyl-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-[[2-(difluoromethyl)phenyl]methyl]-3,6-dimethyl-2H-pyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccccc2C(F)F)CC(C)=C1.
What is the InChIKey of ethyl 1-[[2-(difluoromethyl)phenyl]methyl]-3,6-dimethyl-2H-pyridine-5-carboxylate?
The InChIKey is HRXIPKDYRMWSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO2/c1-4-23-18(22)16-9-12(2)10-21(13(16)3)11-14-7-5-6-8-15(14)17(19)20/h5-9,17H,4,10-11H2,1-3H3.
What are the key properties of ethyl 1-[[2-(difluoromethyl)phenyl]methyl]-3,6-dimethyl-2H-pyridine-5-carboxylate?
ethyl 1-[[2-(difluoromethyl)phenyl]methyl]-3,6-dimethyl-2H-pyridine-5-carboxylate has a molecular weight of 321.37 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-(difluoromethyl)phenyl]methyl]-3,6-dimethyl-2H-pyridine-5-carboxylate is sourced from PubChem (CID 129300752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).