methyl 5-(difluoromethyl)-4-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate

C9H5F6NO3 — CID 134677546

IUPACmethyl 5-(difluoromethyl)-4-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1c(OC(F)(F)F)ncc(C(F)F)c1F
InChIInChI=1S/C9H5F6NO3/c1-18-8(17)4-5(10)3(6(11)12)2-16-7(4)19-9(13,14)15/h2,6H,1H3
InChIKeyMADMPUJSTFKUAD-UHFFFAOYSA-N
MW289.13 g/mol
LogP2.84
Rot. Bonds3

About methyl 5-(difluoromethyl)-4-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate

methyl 5-(difluoromethyl)-4-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 134677546) has the molecular formula C9H5F6NO3 and a molecular weight of 289.13 g/mol. Its IUPAC name is methyl 5-(difluoromethyl)-4-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(difluoromethyl)-4-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID134677546
Molecular FormulaC9H5F6NO3
Molecular Weight289.13 g/mol
Exact Mass289.02
IUPAC Namemethyl 5-(difluoromethyl)-4-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1c(OC(F)(F)F)ncc(C(F)F)c1F
InChIInChI=1S/C9H5F6NO3/c1-18-8(17)4-5(10)3(6(11)12)2-16-7(4)19-9(13,14)15/h2,6H,1H3
InChIKeyMADMPUJSTFKUAD-UHFFFAOYSA-N
XLogP2.84
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134661548
methyl 5-iodo-4-methyl-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134660201
methyl 4-(chloromethyl)-5-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134659635
methyl 2-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134661378
methyl 2-(chloromethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carboxylate
CID 134668978
methyl 5-(difluoromethyl)-3-hydroxy-2-methoxypyridine-4-carboxylate
CID 133103370
methyl 2-bromo-5-(difluoromethyl)-3-fluoropyridine-4-carboxylate
CID 130109765
methyl 5-(difluoromethyl)-2-iodo-4-(trifluoromethyl)pyridine-3-carboxylate
CID 133099981
methyl 4-(difluoromethyl)-5-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134659266
4-(aminomethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118812999
methyl 4-amino-5-cyano-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 133097092
methyl 4-iodo-5-nitro-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134664737

Frequently Asked Questions

What is the IUPAC name of methyl 5-(difluoromethyl)-4-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of methyl 5-(difluoromethyl)-4-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate (CID 134677546) is methyl 5-(difluoromethyl)-4-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(difluoromethyl)-4-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-(difluoromethyl)-4-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate is COC(=O)c1c(OC(F)(F)F)ncc(C(F)F)c1F.
What is the InChIKey of methyl 5-(difluoromethyl)-4-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is MADMPUJSTFKUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F6NO3/c1-18-8(17)4-5(10)3(6(11)12)2-16-7(4)19-9(13,14)15/h2,6H,1H3.
What are the key properties of methyl 5-(difluoromethyl)-4-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate?
methyl 5-(difluoromethyl)-4-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate has a molecular weight of 289.13 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(difluoromethyl)-4-fluoro-2-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 134677546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).