ethyl 2-[4-(difluoromethyl)-5-methoxy-2-methyl-3-pyridinyl]acetate

C12H15F2NO3 — CID 133100321

IUPACethyl 2-[4-(difluoromethyl)-5-methoxy-2-methyl-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C)ncc(OC)c1C(F)F
InChIInChI=1S/C12H15F2NO3/c1-4-18-10(16)5-8-7(2)15-6-9(17-3)11(8)12(13)14/h6,12H,4-5H2,1-3H3
InChIKeyNBKBGZYZOBIKPE-UHFFFAOYSA-N
MW259.25 g/mol
LogP2.44
Rot. Bonds5

About ethyl 2-[4-(difluoromethyl)-5-methoxy-2-methyl-3-pyridinyl]acetate

ethyl 2-[4-(difluoromethyl)-5-methoxy-2-methyl-3-pyridinyl]acetate (PubChem CID 133100321) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is ethyl 2-[4-(difluoromethyl)-5-methoxy-2-methyl-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(difluoromethyl)-5-methoxy-2-methyl-3-pyridinyl]acetate
PubChem CID133100321
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Nameethyl 2-[4-(difluoromethyl)-5-methoxy-2-methyl-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C)ncc(OC)c1C(F)F
InChIInChI=1S/C12H15F2NO3/c1-4-18-10(16)5-8-7(2)15-6-9(17-3)11(8)12(13)14/h6,12H,4-5H2,1-3H3
InChIKeyNBKBGZYZOBIKPE-UHFFFAOYSA-N
XLogP2.44
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(difluoromethyl)-5-methoxy-2-methyl-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-(difluoromethyl)-5-methoxy-2-methyl-3-pyridinyl]acetate (CID 133100321) is ethyl 2-[4-(difluoromethyl)-5-methoxy-2-methyl-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-(difluoromethyl)-5-methoxy-2-methyl-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-(difluoromethyl)-5-methoxy-2-methyl-3-pyridinyl]acetate is CCOC(=O)Cc1c(C)ncc(OC)c1C(F)F.
What is the InChIKey of ethyl 2-[4-(difluoromethyl)-5-methoxy-2-methyl-3-pyridinyl]acetate?
The InChIKey is NBKBGZYZOBIKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-4-18-10(16)5-8-7(2)15-6-9(17-3)11(8)12(13)14/h6,12H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[4-(difluoromethyl)-5-methoxy-2-methyl-3-pyridinyl]acetate?
ethyl 2-[4-(difluoromethyl)-5-methoxy-2-methyl-3-pyridinyl]acetate has a molecular weight of 259.25 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(difluoromethyl)-5-methoxy-2-methyl-3-pyridinyl]acetate is sourced from PubChem (CID 133100321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).