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

C9H6F3N3O3 — CID 133097092

IUPACmethyl 4-amino-5-cyano-2-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1c(OC(F)(F)F)ncc(C#N)c1N
InChIInChI=1S/C9H6F3N3O3/c1-17-8(16)5-6(14)4(2-13)3-15-7(5)18-9(10,11)12/h3H,1H3,(H2,14,15)
InChIKeySXSLJZFMLHUHQY-UHFFFAOYSA-N
MW261.16 g/mol
LogP1.22
Rot. Bonds2

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

methyl 4-amino-5-cyano-2-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 133097092) has the molecular formula C9H6F3N3O3 and a molecular weight of 261.16 g/mol. Its IUPAC name is methyl 4-amino-5-cyano-2-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-cyano-2-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID133097092
Molecular FormulaC9H6F3N3O3
Molecular Weight261.16 g/mol
Exact Mass261.04
IUPAC Namemethyl 4-amino-5-cyano-2-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1c(OC(F)(F)F)ncc(C#N)c1N
InChIInChI=1S/C9H6F3N3O3/c1-17-8(16)5-6(14)4(2-13)3-15-7(5)18-9(10,11)12/h3H,1H3,(H2,14,15)
InChIKeySXSLJZFMLHUHQY-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 5-amino-4-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 133097018
methyl 2-amino-3-cyano-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 133096925
methyl 5-iodo-4-methyl-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134660201
methyl 5-(difluoromethyl)-4-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134677546
4,5-dimethoxy-6-(trifluoromethoxy)pyridine-3-carbonitrile
CID 133096110
5-amino-4-(difluoromethyl)-6-(trifluoromethoxy)pyridine-3-carbonitrile
CID 133095321
methyl 4-iodo-5-nitro-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134664737
ethyl 4-cyano-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 133096689
methyl 4-(chloromethyl)-5-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134659635
methyl 3-cyano-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 133097035
methyl 6-cyano-2-hydroxy-3-(trifluoromethoxy)benzoate
CID 134647662
2-[4-amino-5-cyano-3-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 118812212

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-cyano-2-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of methyl 4-amino-5-cyano-2-(trifluoromethoxy)pyridine-3-carboxylate (CID 133097092) is methyl 4-amino-5-cyano-2-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5-cyano-2-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for methyl 4-amino-5-cyano-2-(trifluoromethoxy)pyridine-3-carboxylate is COC(=O)c1c(OC(F)(F)F)ncc(C#N)c1N.
What is the InChIKey of methyl 4-amino-5-cyano-2-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is SXSLJZFMLHUHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O3/c1-17-8(16)5-6(14)4(2-13)3-15-7(5)18-9(10,11)12/h3H,1H3,(H2,14,15).
What are the key properties of methyl 4-amino-5-cyano-2-(trifluoromethoxy)pyridine-3-carboxylate?
methyl 4-amino-5-cyano-2-(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 4-amino-5-cyano-2-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 133097092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).