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

C10H7F3N2O2 — CID 133097366

IUPACmethyl 2-[5-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(C(F)(F)F)ncc1C#N
InChIInChI=1S/C10H7F3N2O2/c1-17-9(16)3-6-2-8(10(11,12)13)15-5-7(6)4-14/h2,5H,3H2,1H3
InChIKeyJUZMQESTGNZSKR-UHFFFAOYSA-N
MW244.17 g/mol
LogP1.69
Rot. Bonds2

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

methyl 2-[5-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate (PubChem CID 133097366) has the molecular formula C10H7F3N2O2 and a molecular weight of 244.17 g/mol. Its IUPAC name is methyl 2-[5-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate
PubChem CID133097366
Molecular FormulaC10H7F3N2O2
Molecular Weight244.17 g/mol
Exact Mass244.05
IUPAC Namemethyl 2-[5-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(C(F)(F)F)ncc1C#N
InChIInChI=1S/C10H7F3N2O2/c1-17-9(16)3-6-2-8(10(11,12)13)15-5-7(6)4-14/h2,5H,3H2,1H3
InChIKeyJUZMQESTGNZSKR-UHFFFAOYSA-N
XLogP1.69
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[5-hydroxy-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097179
methyl 2-(2-chloro-5-cyano-4-pyridinyl)acetate
CID 131074208
methyl 2-[4-chloro-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097692
methyl 2-[4-bromo-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097930
methyl 2-[6-cyano-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097360
methyl 2-[5-cyano-4-(difluoromethyl)-2-pyridinyl]acetate
CID 133097673
methyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate
CID 131304659
methyl 2-(4-cyano-5-fluoro-2-pyridinyl)acetate
CID 130982428
methyl 2-(2-cyano-5-methyl-3-pyridinyl)acetate
CID 131074231
methyl 2-(4-cyano-2,5-difluorophenyl)acetate
CID 86694454
4-cyano-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 118844918
methyl 2-(4-chloro-2-cyano-5-sulfanylphenyl)acetate
CID 134640305

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate?
The IUPAC name of methyl 2-[5-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate (CID 133097366) is methyl 2-[5-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[5-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate?
The canonical SMILES for methyl 2-[5-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate is COC(=O)Cc1cc(C(F)(F)F)ncc1C#N.
What is the InChIKey of methyl 2-[5-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate?
The InChIKey is JUZMQESTGNZSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O2/c1-17-9(16)3-6-2-8(10(11,12)13)15-5-7(6)4-14/h2,5H,3H2,1H3.
What are the key properties of methyl 2-[5-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate?
methyl 2-[5-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate has a molecular weight of 244.17 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate is sourced from PubChem (CID 133097366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).