methyl 2-[2-cyano-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetate

C11H7F5N2O2 — CID 133106136

IUPACmethyl 2-[2-cyano-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1c(C#N)ncc(C(F)(F)F)c1C(F)F
InChIInChI=1S/C11H7F5N2O2/c1-20-8(19)2-5-7(3-17)18-4-6(11(14,15)16)9(5)10(12)13/h4,10H,2H2,1H3
InChIKeyZHYMOEDAWATFRM-UHFFFAOYSA-N
MW294.18 g/mol
LogP2.63
Rot. Bonds3

About methyl 2-[2-cyano-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetate

methyl 2-[2-cyano-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetate (PubChem CID 133106136) has the molecular formula C11H7F5N2O2 and a molecular weight of 294.18 g/mol. Its IUPAC name is methyl 2-[2-cyano-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-cyano-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetate
PubChem CID133106136
Molecular FormulaC11H7F5N2O2
Molecular Weight294.18 g/mol
Exact Mass294.04
IUPAC Namemethyl 2-[2-cyano-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1c(C#N)ncc(C(F)(F)F)c1C(F)F
InChIInChI=1S/C11H7F5N2O2/c1-20-8(19)2-5-7(3-17)18-4-6(11(14,15)16)9(5)10(12)13/h4,10H,2H2,1H3
InChIKeyZHYMOEDAWATFRM-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-[2-cyano-3-(difluoromethyl)-5-hydroxy-4-pyridinyl]acetate
CID 134672356
methyl 2-[6-cyano-4-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 134675623
methyl 2-[3-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 133086982
methyl 2-[4-bromo-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
CID 134685267
methyl 2-[2-cyano-5-(difluoromethyl)-3-methyl-4-pyridinyl]acetate
CID 133107684
methyl 2-[3-chloro-2-cyano-5-(difluoromethyl)-4-pyridinyl]acetate
CID 134674118
2-[2-cyano-4-(difluoromethyl)-5-methyl-3-pyridinyl]acetic acid
CID 130078441
methyl 2-[6-cyano-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097360
methyl 2-[3-(difluoromethyl)-5-iodo-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133100816
methyl 2-[6-cyano-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 133097358
methyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 133106301
ethyl 2-[2-amino-3-(difluoromethyl)-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 134663948

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-cyano-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[2-cyano-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetate (CID 133106136) is methyl 2-[2-cyano-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[2-cyano-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[2-cyano-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetate is COC(=O)Cc1c(C#N)ncc(C(F)(F)F)c1C(F)F.
What is the InChIKey of methyl 2-[2-cyano-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetate?
The InChIKey is ZHYMOEDAWATFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F5N2O2/c1-20-8(19)2-5-7(3-17)18-4-6(11(14,15)16)9(5)10(12)13/h4,10H,2H2,1H3.
What are the key properties of methyl 2-[2-cyano-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetate?
methyl 2-[2-cyano-4-(difluoromethyl)-5-(trifluoromethyl)-3-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-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetate is sourced from PubChem (CID 133106136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).