methyl 2-[2-cyano-6-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate

C11H7F5N2O2 — CID 133106141

IUPACmethyl 2-[2-cyano-6-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(C(F)F)nc(C#N)c1C(F)(F)F
InChIInChI=1S/C11H7F5N2O2/c1-20-8(19)3-5-2-6(10(12)13)18-7(4-17)9(5)11(14,15)16/h2,10H,3H2,1H3
InChIKeyWRZDQAWTSYENCY-UHFFFAOYSA-N
MW294.18 g/mol
LogP2.63
Rot. Bonds3

About methyl 2-[2-cyano-6-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate

methyl 2-[2-cyano-6-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate (PubChem CID 133106141) has the molecular formula C11H7F5N2O2 and a molecular weight of 294.18 g/mol. Its IUPAC name is methyl 2-[2-cyano-6-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-cyano-6-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate
PubChem CID133106141
Molecular FormulaC11H7F5N2O2
Molecular Weight294.18 g/mol
Exact Mass294.04
IUPAC Namemethyl 2-[2-cyano-6-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(C(F)F)nc(C#N)c1C(F)(F)F
InChIInChI=1S/C11H7F5N2O2/c1-20-8(19)3-5-2-6(10(12)13)18-7(4-17)9(5)11(14,15)16/h2,10H,3H2,1H3
InChIKeyWRZDQAWTSYENCY-UHFFFAOYSA-N
XLogP2.63
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-(bromomethyl)-2-cyano-6-(difluoromethyl)-3-pyridinyl]acetate
CID 133106654
methyl 2-[2-bromo-3-cyano-6-(difluoromethyl)-4-pyridinyl]acetate
CID 171029553
methyl 2-[4-bromo-6-(difluoromethyl)-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 134667633
ethyl 2-[2-cyano-6-(difluoromethyl)-3-methyl-4-pyridinyl]acetate
CID 134684145
methyl 2-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 134675477
methyl 2-[2-bromo-4-cyano-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134686057
methyl 2-[6-(difluoromethyl)-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 171029487
methyl 4-cyano-6-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
CID 133106944
methyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 133106301
methyl 2-[3-cyano-6-(difluoromethyl)-4-methoxy-2-pyridinyl]acetate
CID 134676492
methyl 2-[3-cyano-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
CID 134686434
methyl 2-[3-bromo-6-(difluoromethyl)-2-iodo-4-pyridinyl]acetate
CID 134684471

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-cyano-6-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate?
The IUPAC name of methyl 2-[2-cyano-6-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate (CID 133106141) is methyl 2-[2-cyano-6-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[2-cyano-6-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate?
The canonical SMILES for methyl 2-[2-cyano-6-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate is COC(=O)Cc1cc(C(F)F)nc(C#N)c1C(F)(F)F.
What is the InChIKey of methyl 2-[2-cyano-6-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate?
The InChIKey is WRZDQAWTSYENCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F5N2O2/c1-20-8(19)3-5-2-6(10(12)13)18-7(4-17)9(5)11(14,15)16/h2,10H,3H2,1H3.
What are the key properties of methyl 2-[2-cyano-6-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate?
methyl 2-[2-cyano-6-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate has a molecular weight of 294.18 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-cyano-6-(difluoromethyl)-3-(trifluoromethyl)-4-pyridinyl]acetate is sourced from PubChem (CID 133106141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).