methyl 5-(difluoromethyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylate

C9H6F5NO3 — CID 133101750

IUPACmethyl 5-(difluoromethyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)c(C(F)F)c[nH]c1=O
InChIInChI=1S/C9H6F5NO3/c1-18-8(17)4-5(9(12,13)14)3(6(10)11)2-15-7(4)16/h2,6H,1H3,(H,15,16)
InChIKeyZBAJFTPTHVNYCX-UHFFFAOYSA-N
MW271.14 g/mol
LogP2.12
Rot. Bonds2

About methyl 5-(difluoromethyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylate

methyl 5-(difluoromethyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylate (PubChem CID 133101750) has the molecular formula C9H6F5NO3 and a molecular weight of 271.14 g/mol. Its IUPAC name is methyl 5-(difluoromethyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(difluoromethyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylate
PubChem CID133101750
Molecular FormulaC9H6F5NO3
Molecular Weight271.14 g/mol
Exact Mass271.03
IUPAC Namemethyl 5-(difluoromethyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)c(C(F)F)c[nH]c1=O
InChIInChI=1S/C9H6F5NO3/c1-18-8(17)4-5(9(12,13)14)3(6(10)11)2-15-7(4)16/h2,6H,1H3,(H,15,16)
InChIKeyZBAJFTPTHVNYCX-UHFFFAOYSA-N
XLogP2.12
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(difluoromethyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 5-(difluoromethyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylate (CID 133101750) is methyl 5-(difluoromethyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(difluoromethyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 5-(difluoromethyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylate is COC(=O)c1c(C(F)(F)F)c(C(F)F)c[nH]c1=O.
What is the InChIKey of methyl 5-(difluoromethyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The InChIKey is ZBAJFTPTHVNYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F5NO3/c1-18-8(17)4-5(9(12,13)14)3(6(10)11)2-15-7(4)16/h2,6H,1H3,(H,15,16).
What are the key properties of methyl 5-(difluoromethyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylate?
methyl 5-(difluoromethyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylate has a molecular weight of 271.14 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(difluoromethyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxylate is sourced from PubChem (CID 133101750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).