methyl 6-oxo-5-(trifluoromethoxy)-4-(trifluoromethyl)-1H-pyridine-3-carboxylate

C9H5F6NO4 — CID 134659856

IUPACmethyl 6-oxo-5-(trifluoromethoxy)-4-(trifluoromethyl)-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c(=O)c(OC(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C9H5F6NO4/c1-19-7(18)3-2-16-6(17)5(20-9(13,14)15)4(3)8(10,11)12/h2H,1H3,(H,16,17)
InChIKeySBQOJZNYJNMAMX-UHFFFAOYSA-N
MW305.13 g/mol
LogP2.08
Rot. Bonds2

About methyl 6-oxo-5-(trifluoromethoxy)-4-(trifluoromethyl)-1H-pyridine-3-carboxylate

methyl 6-oxo-5-(trifluoromethoxy)-4-(trifluoromethyl)-1H-pyridine-3-carboxylate (PubChem CID 134659856) has the molecular formula C9H5F6NO4 and a molecular weight of 305.13 g/mol. Its IUPAC name is methyl 6-oxo-5-(trifluoromethoxy)-4-(trifluoromethyl)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-5-(trifluoromethoxy)-4-(trifluoromethyl)-1H-pyridine-3-carboxylate
PubChem CID134659856
Molecular FormulaC9H5F6NO4
Molecular Weight305.13 g/mol
Exact Mass305.01
IUPAC Namemethyl 6-oxo-5-(trifluoromethoxy)-4-(trifluoromethyl)-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c(=O)c(OC(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C9H5F6NO4/c1-19-7(18)3-2-16-6(17)5(20-9(13,14)15)4(3)8(10,11)12/h2H,1H3,(H,16,17)
InChIKeySBQOJZNYJNMAMX-UHFFFAOYSA-N
XLogP2.08
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-5-(trifluoromethoxy)-4-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 6-oxo-5-(trifluoromethoxy)-4-(trifluoromethyl)-1H-pyridine-3-carboxylate (CID 134659856) is methyl 6-oxo-5-(trifluoromethoxy)-4-(trifluoromethyl)-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-oxo-5-(trifluoromethoxy)-4-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 6-oxo-5-(trifluoromethoxy)-4-(trifluoromethyl)-1H-pyridine-3-carboxylate is COC(=O)c1c[nH]c(=O)c(OC(F)(F)F)c1C(F)(F)F.
What is the InChIKey of methyl 6-oxo-5-(trifluoromethoxy)-4-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The InChIKey is SBQOJZNYJNMAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F6NO4/c1-19-7(18)3-2-16-6(17)5(20-9(13,14)15)4(3)8(10,11)12/h2H,1H3,(H,16,17).
What are the key properties of methyl 6-oxo-5-(trifluoromethoxy)-4-(trifluoromethyl)-1H-pyridine-3-carboxylate?
methyl 6-oxo-5-(trifluoromethoxy)-4-(trifluoromethyl)-1H-pyridine-3-carboxylate has a molecular weight of 305.13 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-5-(trifluoromethoxy)-4-(trifluoromethyl)-1H-pyridine-3-carboxylate is sourced from PubChem (CID 134659856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).