methyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate

C11H7F5N2O2 — CID 133106301

IUPACmethyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCOC(=O)Cc1nc(C(F)F)c(C(F)(F)F)cc1C#N
InChIInChI=1S/C11H7F5N2O2/c1-20-8(19)3-7-5(4-17)2-6(11(14,15)16)9(18-7)10(12)13/h2,10H,3H2,1H3
InChIKeyHWOHPOZNGBMWLD-UHFFFAOYSA-N
MW294.18 g/mol
LogP2.63
Rot. Bonds3

About methyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate

methyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate (PubChem CID 133106301) has the molecular formula C11H7F5N2O2 and a molecular weight of 294.18 g/mol. Its IUPAC name is methyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
PubChem CID133106301
Molecular FormulaC11H7F5N2O2
Molecular Weight294.18 g/mol
Exact Mass294.04
IUPAC Namemethyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCOC(=O)Cc1nc(C(F)F)c(C(F)(F)F)cc1C#N
InChIInChI=1S/C11H7F5N2O2/c1-20-8(19)3-7-5(4-17)2-6(11(14,15)16)9(18-7)10(12)13/h2,10H,3H2,1H3
InChIKeyHWOHPOZNGBMWLD-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

ethyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 133106239
methyl 2-[5-(bromomethyl)-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate
CID 133107532
methyl 2-[6-(difluoromethyl)-3-iodo-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 133100114
methyl 2-[3-amino-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 134677475
methyl 2-[6-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 133104001
methyl 2-[5-cyano-3-(difluoromethyl)-6-iodo-2-pyridinyl]acetate
CID 134674373
methyl 2-[6-chloro-5-cyano-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134685308
methyl 2-[3-(difluoromethyl)-6-fluoro-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 133104038
methyl 2-[4-cyano-3-(difluoromethyl)-6-methyl-2-pyridinyl]acetate
CID 133107710
methyl 2-[6-bromo-4-cyano-3-(difluoromethyl)-2-pyridinyl]acetate
CID 134685224
methyl 2-[3-(difluoromethyl)-6-methyl-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 171029249
ethyl 2-[5-chloro-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate
CID 171029622

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate?
The IUPAC name of methyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate (CID 133106301) is methyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate?
The canonical SMILES for methyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate is COC(=O)Cc1nc(C(F)F)c(C(F)(F)F)cc1C#N.
What is the InChIKey of methyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate?
The InChIKey is HWOHPOZNGBMWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F5N2O2/c1-20-8(19)3-7-5(4-17)2-6(11(14,15)16)9(18-7)10(12)13/h2,10H,3H2,1H3.
What are the key properties of methyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate?
methyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-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-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate is sourced from PubChem (CID 133106301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).