methyl 2-amino-3-cyano-5-(trifluoromethoxy)pyridine-4-carboxylate

C9H6F3N3O3 — CID 133096925

IUPACmethyl 2-amino-3-cyano-5-(trifluoromethoxy)pyridine-4-carboxylate
SMILESCOC(=O)c1c(OC(F)(F)F)cnc(N)c1C#N
InChIInChI=1S/C9H6F3N3O3/c1-17-8(16)6-4(2-13)7(14)15-3-5(6)18-9(10,11)12/h3H,1H3,(H2,14,15)
InChIKeyCLZWQBAECGUFNE-UHFFFAOYSA-N
MW261.16 g/mol
LogP1.22
Rot. Bonds2

About methyl 2-amino-3-cyano-5-(trifluoromethoxy)pyridine-4-carboxylate

methyl 2-amino-3-cyano-5-(trifluoromethoxy)pyridine-4-carboxylate (PubChem CID 133096925) has the molecular formula C9H6F3N3O3 and a molecular weight of 261.16 g/mol. Its IUPAC name is methyl 2-amino-3-cyano-5-(trifluoromethoxy)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-3-cyano-5-(trifluoromethoxy)pyridine-4-carboxylate
PubChem CID133096925
Molecular FormulaC9H6F3N3O3
Molecular Weight261.16 g/mol
Exact Mass261.04
IUPAC Namemethyl 2-amino-3-cyano-5-(trifluoromethoxy)pyridine-4-carboxylate
SMILESCOC(=O)c1c(OC(F)(F)F)cnc(N)c1C#N
InChIInChI=1S/C9H6F3N3O3/c1-17-8(16)6-4(2-13)7(14)15-3-5(6)18-9(10,11)12/h3H,1H3,(H2,14,15)
InChIKeyCLZWQBAECGUFNE-UHFFFAOYSA-N
XLogP1.22
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(aminomethyl)-2-cyano-6-(trifluoromethoxy)benzoate
CID 134645717
2-amino-5-methoxy-3-(trifluoromethoxy)pyridine-4-carbonitrile
CID 118996877
methyl 4-amino-5-cyano-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 133097092
methyl 3-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzoate
CID 134646475
methyl 3-iodo-2-methyl-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 134666957
2-amino-3-(fluoromethyl)-5-(trifluoromethoxy)pyridine-4-carbonitrile
CID 119004128
methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate
CID 134647662
methyl 2-amino-6-cyano-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 133096940
methyl 2-iodo-4-methyl-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134679080
2-amino-4-cyano-5-(trifluoromethoxy)pyridine-3-sulfonyl chloride
CID 131468991
methyl 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate
CID 134645809
methyl 2-cyano-4-methoxy-6-(trifluoromethoxy)benzoate
CID 134647926

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-cyano-5-(trifluoromethoxy)pyridine-4-carboxylate?
The IUPAC name of methyl 2-amino-3-cyano-5-(trifluoromethoxy)pyridine-4-carboxylate (CID 133096925) is methyl 2-amino-3-cyano-5-(trifluoromethoxy)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-amino-3-cyano-5-(trifluoromethoxy)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-amino-3-cyano-5-(trifluoromethoxy)pyridine-4-carboxylate is COC(=O)c1c(OC(F)(F)F)cnc(N)c1C#N.
What is the InChIKey of methyl 2-amino-3-cyano-5-(trifluoromethoxy)pyridine-4-carboxylate?
The InChIKey is CLZWQBAECGUFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O3/c1-17-8(16)6-4(2-13)7(14)15-3-5(6)18-9(10,11)12/h3H,1H3,(H2,14,15).
What are the key properties of methyl 2-amino-3-cyano-5-(trifluoromethoxy)pyridine-4-carboxylate?
methyl 2-amino-3-cyano-5-(trifluoromethoxy)pyridine-4-carboxylate has a molecular weight of 261.16 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-cyano-5-(trifluoromethoxy)pyridine-4-carboxylate is sourced from PubChem (CID 133096925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).