tert-butyl 2-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]acetate

C13H17F2NO3 — CID 166159837

IUPACtert-butyl 2-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]acetate
SMILESCOc1nc(C(F)F)ccc1CC(=O)OC(C)(C)C
InChIInChI=1S/C13H17F2NO3/c1-13(2,3)19-10(17)7-8-5-6-9(11(14)15)16-12(8)18-4/h5-6,11H,7H2,1-4H3
InChIKeyPAUQIYZBVCSEQI-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.91
Rot. Bonds4

About tert-butyl 2-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]acetate

tert-butyl 2-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]acetate (PubChem CID 166159837) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is tert-butyl 2-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]acetate
PubChem CID166159837
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Nametert-butyl 2-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]acetate
SMILESCOc1nc(C(F)F)ccc1CC(=O)OC(C)(C)C
InChIInChI=1S/C13H17F2NO3/c1-13(2,3)19-10(17)7-8-5-6-9(11(14)15)16-12(8)18-4/h5-6,11H,7H2,1-4H3
InChIKeyPAUQIYZBVCSEQI-UHFFFAOYSA-N
XLogP2.91
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-bromo-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134672936
methyl 2-(6-bromo-2-methoxy-3-pyridinyl)acetate
CID 133098116
tert-butyl 2-(4,6-dimethoxypyrimidin-2-yl)acetate
CID 133060482
ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-2-methoxy-4-pyridinyl]acetate
CID 133085366
methyl 2-[4-amino-6-(difluoromethyl)-2-methoxy-3-pyridinyl]acetate
CID 134683257
tert-butyl 2-[5-(aminomethyl)-6-methoxypyrazin-2-yl]acetate
CID 158245636
tert-butyl 2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]peroxyphenyl]acetate
CID 88715166
methyl 2-[3-chloro-6-(difluoromethyl)-2-pyridinyl]acetate
CID 171029438
methyl 2-[6-(difluoromethyl)-2-methoxy-5-methyl-3-pyridinyl]acetate
CID 133100382
methyl 2-[6-(difluoromethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134681738
tert-butyl 2-(2,6-dicyclopropyl-3-pyridinyl)acetate
CID 146423069
tert-butyl 2-(1-hydroxynaphthalen-2-yl)acetate
CID 102111211

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]acetate (CID 166159837) is tert-butyl 2-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]acetate is COc1nc(C(F)F)ccc1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]acetate?
The InChIKey is PAUQIYZBVCSEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-13(2,3)19-10(17)7-8-5-6-9(11(14)15)16-12(8)18-4/h5-6,11H,7H2,1-4H3.
What are the key properties of tert-butyl 2-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]acetate?
tert-butyl 2-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]acetate has a molecular weight of 273.28 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(difluoromethyl)-2-methoxy-3-pyridinyl]acetate is sourced from PubChem (CID 166159837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).