methyl 2-amino-6-cyano-5-(trifluoromethoxy)pyridine-3-carboxylate

C9H6F3N3O3 — CID 133096940

IUPACmethyl 2-amino-6-cyano-5-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(OC(F)(F)F)c(C#N)nc1N
InChIInChI=1S/C9H6F3N3O3/c1-17-8(16)4-2-6(18-9(10,11)12)5(3-13)15-7(4)14/h2H,1H3,(H2,14,15)
InChIKeyPDVXNLAUQHCMER-UHFFFAOYSA-N
MW261.16 g/mol
LogP1.22
Rot. Bonds2

About methyl 2-amino-6-cyano-5-(trifluoromethoxy)pyridine-3-carboxylate

methyl 2-amino-6-cyano-5-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 133096940) has the molecular formula C9H6F3N3O3 and a molecular weight of 261.16 g/mol. Its IUPAC name is methyl 2-amino-6-cyano-5-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-6-cyano-5-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID133096940
Molecular FormulaC9H6F3N3O3
Molecular Weight261.16 g/mol
Exact Mass261.04
IUPAC Namemethyl 2-amino-6-cyano-5-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(OC(F)(F)F)c(C#N)nc1N
InChIInChI=1S/C9H6F3N3O3/c1-17-8(16)4-2-6(18-9(10,11)12)5(3-13)15-7(4)14/h2H,1H3,(H2,14,15)
InChIKeyPDVXNLAUQHCMER-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

2-[2-amino-6-cyano-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 133094812
3-amino-6-cyano-5-(trifluoromethoxy)pyridine-2-carboxamide
CID 133095988
methyl 4-cyano-5-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
CID 134648198
5-amino-6-formyl-3-(trifluoromethoxy)pyridine-2-carbonitrile
CID 133095987
methyl 5-amino-4-fluoro-2-(trifluoromethoxy)benzoate
CID 134645588
methyl 6-amino-4-cyano-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 133096930
methyl 2-amino-3-cyano-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 133096925
methyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate
CID 134645546
methyl 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate
CID 134645809
methyl 2-bromo-5-cyano-3-(trifluoromethoxy)benzoate
CID 134645807
methyl 2-cyano-5-(difluoromethoxy)-4-(trifluoromethoxy)benzoate
CID 134646765
5-amino-6-(chloromethyl)-3-(trifluoromethoxy)pyridine-2-carbonitrile
CID 131312179

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-cyano-5-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of methyl 2-amino-6-cyano-5-(trifluoromethoxy)pyridine-3-carboxylate (CID 133096940) is methyl 2-amino-6-cyano-5-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-amino-6-cyano-5-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-amino-6-cyano-5-(trifluoromethoxy)pyridine-3-carboxylate is COC(=O)c1cc(OC(F)(F)F)c(C#N)nc1N.
What is the InChIKey of methyl 2-amino-6-cyano-5-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is PDVXNLAUQHCMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O3/c1-17-8(16)4-2-6(18-9(10,11)12)5(3-13)15-7(4)14/h2H,1H3,(H2,14,15).
What are the key properties of methyl 2-amino-6-cyano-5-(trifluoromethoxy)pyridine-3-carboxylate?
methyl 2-amino-6-cyano-5-(trifluoromethoxy)pyridine-3-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-6-cyano-5-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 133096940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).