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

C9H4F7NO3 — CID 134663820

IUPACmethyl 3-fluoro-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(OC(F)(F)F)c(C(F)(F)F)c1F
InChIInChI=1S/C9H4F7NO3/c1-19-7(18)6-5(10)4(8(11,12)13)3(2-17-6)20-9(14,15)16/h2H,1H3
InChIKeyPVVWTSMLFGBHGT-UHFFFAOYSA-N
MW307.12 g/mol
LogP2.92
Rot. Bonds2

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

methyl 3-fluoro-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 134663820) has the molecular formula C9H4F7NO3 and a molecular weight of 307.12 g/mol. Its IUPAC name is methyl 3-fluoro-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID134663820
Molecular FormulaC9H4F7NO3
Molecular Weight307.12 g/mol
Exact Mass307.01
IUPAC Namemethyl 3-fluoro-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(OC(F)(F)F)c(C(F)(F)F)c1F
InChIInChI=1S/C9H4F7NO3/c1-19-7(18)6-5(10)4(8(11,12)13)3(2-17-6)20-9(14,15)16/h2H,1H3
InChIKeyPVVWTSMLFGBHGT-UHFFFAOYSA-N
XLogP2.92
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.12
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-hydroxy-4-methyl-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134679830
methyl 4-(fluoromethyl)-3-methoxy-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134677024
methyl 4-(bromomethyl)-3-iodo-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 134681050
methyl 5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 134663702
methyl 5-fluoro-3-[2-(trifluoromethoxy)phenyl]pyridine-2-carboxylate
CID 133089142
methyl 4-(difluoromethyl)-3-fluoro-5-(trifluoromethyl)pyridine-2-carboxylate
CID 133103914
methyl 3-(fluoromethyl)-5-methoxy-4-(trifluoromethoxy)pyridine-2-carboxylate
CID 134665380
methyl 6-methoxy-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 134663841
methyl 2-chloro-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 133054057
methyl 2-iodo-4-methyl-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134679080
methyl 3-iodo-2-methyl-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 134666957
methyl 4-bromo-3,5-difluoropyridine-2-carboxylate
CID 141301095

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 3-fluoro-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate (CID 134663820) is methyl 3-fluoro-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-fluoro-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-fluoro-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate is COC(=O)c1ncc(OC(F)(F)F)c(C(F)(F)F)c1F.
What is the InChIKey of methyl 3-fluoro-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is PVVWTSMLFGBHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F7NO3/c1-19-7(18)6-5(10)4(8(11,12)13)3(2-17-6)20-9(14,15)16/h2H,1H3.
What are the key properties of methyl 3-fluoro-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate?
methyl 3-fluoro-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 307.12 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 134663820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).