methyl 5-(difluoromethyl)-2-(trifluoromethyl)pyridine-4-carboxylate

C9H6F5NO2 — CID 134664339

IUPACmethyl 5-(difluoromethyl)-2-(trifluoromethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)ncc1C(F)F
InChIInChI=1S/C9H6F5NO2/c1-17-8(16)4-2-6(9(12,13)14)15-3-5(4)7(10)11/h2-3,7H,1H3
InChIKeyWCXITMMAAIGWIW-UHFFFAOYSA-N
MW255.14 g/mol
LogP2.82
Rot. Bonds2

About methyl 5-(difluoromethyl)-2-(trifluoromethyl)pyridine-4-carboxylate

methyl 5-(difluoromethyl)-2-(trifluoromethyl)pyridine-4-carboxylate (PubChem CID 134664339) has the molecular formula C9H6F5NO2 and a molecular weight of 255.14 g/mol. Its IUPAC name is methyl 5-(difluoromethyl)-2-(trifluoromethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(difluoromethyl)-2-(trifluoromethyl)pyridine-4-carboxylate
PubChem CID134664339
Molecular FormulaC9H6F5NO2
Molecular Weight255.14 g/mol
Exact Mass255.03
IUPAC Namemethyl 5-(difluoromethyl)-2-(trifluoromethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)ncc1C(F)F
InChIInChI=1S/C9H6F5NO2/c1-17-8(16)4-2-6(9(12,13)14)15-3-5(4)7(10)11/h2-3,7H,1H3
InChIKeyWCXITMMAAIGWIW-UHFFFAOYSA-N
XLogP2.82
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-(difluoromethyl)-2-methoxypyridine-4-carboxylate
CID 170909839
methyl 2-(difluoromethyl)-3-fluoro-6-(trifluoromethyl)pyridine-4-carboxylate
CID 133104062
methyl 2-bromo-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134674827
methyl 3-cyano-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-4-carboxylate
CID 133106210
methyl 3-amino-4-(difluoromethyl)-6-(trifluoromethyl)pyridine-2-carboxylate
CID 134685825
methyl 2-chloro-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134678273
methyl 6-oxo-3-(trifluoromethyl)-1H-pyridazine-5-carboxylate
CID 131255256
methyl 2-amino-5-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carboxylate
CID 134661869
methyl 5-(difluoromethyl)-2-iodo-4-(trifluoromethyl)pyridine-3-carboxylate
CID 133099981
methyl 4-(difluoromethyl)-5-fluoro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 133103913
methyl 5-(difluoromethyl)-6-iodo-4-(trifluoromethyl)pyridine-3-carboxylate
CID 133100970
methyl 4-(difluoromethyl)-5-hydroxy-6-(trifluoromethyl)pyridine-3-carboxylate
CID 133101747

Frequently Asked Questions

What is the IUPAC name of methyl 5-(difluoromethyl)-2-(trifluoromethyl)pyridine-4-carboxylate?
The IUPAC name of methyl 5-(difluoromethyl)-2-(trifluoromethyl)pyridine-4-carboxylate (CID 134664339) is methyl 5-(difluoromethyl)-2-(trifluoromethyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 5-(difluoromethyl)-2-(trifluoromethyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 5-(difluoromethyl)-2-(trifluoromethyl)pyridine-4-carboxylate is COC(=O)c1cc(C(F)(F)F)ncc1C(F)F.
What is the InChIKey of methyl 5-(difluoromethyl)-2-(trifluoromethyl)pyridine-4-carboxylate?
The InChIKey is WCXITMMAAIGWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F5NO2/c1-17-8(16)4-2-6(9(12,13)14)15-3-5(4)7(10)11/h2-3,7H,1H3.
What are the key properties of methyl 5-(difluoromethyl)-2-(trifluoromethyl)pyridine-4-carboxylate?
methyl 5-(difluoromethyl)-2-(trifluoromethyl)pyridine-4-carboxylate has a molecular weight of 255.14 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(difluoromethyl)-2-(trifluoromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 134664339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).