ethyl 2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxylate

C17H13F6NO3 — CID 76852879

IUPACethyl 2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)cc(-c2ccc(OC(F)(F)F)cc2)nc1C
InChIInChI=1S/C17H13F6NO3/c1-3-26-15(25)14-9(2)24-13(8-12(14)16(18,19)20)10-4-6-11(7-5-10)27-17(21,22)23/h4-8H,3H2,1-2H3
InChIKeyYSHZNPYUTHGDLE-UHFFFAOYSA-N
MW393.28 g/mol
LogP5.15
Rot. Bonds4

About ethyl 2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxylate

ethyl 2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 76852879) has the molecular formula C17H13F6NO3 and a molecular weight of 393.28 g/mol. Its IUPAC name is ethyl 2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID76852879
Molecular FormulaC17H13F6NO3
Molecular Weight393.28 g/mol
Exact Mass393.08
IUPAC Nameethyl 2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)cc(-c2ccc(OC(F)(F)F)cc2)nc1C
InChIInChI=1S/C17H13F6NO3/c1-3-26-15(25)14-9(2)24-13(8-12(14)16(18,19)20)10-4-6-11(7-5-10)27-17(21,22)23/h4-8H,3H2,1-2H3
InChIKeyYSHZNPYUTHGDLE-UHFFFAOYSA-N
XLogP5.15
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.28
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate
CID 139453528
ethyl 2-methyl-4-phenyl-6-(trifluoromethoxy)quinoline-3-carboxylate
CID 2135923
ethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate
CID 134633183
methyl 2,6-bis[4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate
CID 134634051
ethyl 4-oxo-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinoline-3-carboxylate
CID 67889905
ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylate
CID 122477403
ethyl 2-[4-(trifluoromethoxy)phenoxy]-1H-indole-3-carboxylate
CID 159808887
ethyl 4-(4-fluorophenyl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 10687624
methyl 6-(4-methylphenyl)-2-(2-methylpropyl)-4-(trifluoromethyl)pyridine-3-carboxylate
CID 59487404
ethyl 4-oxo-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinoline-3-carboxylate
CID 67607592
2,6-bis[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine
CID 134618302
ethyl 6-chloro-2,4-bis(trifluoromethyl)pyridine-3-carboxylate
CID 10336213

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxylate (CID 76852879) is ethyl 2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1c(C(F)(F)F)cc(-c2ccc(OC(F)(F)F)cc2)nc1C.
What is the InChIKey of ethyl 2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is YSHZNPYUTHGDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6NO3/c1-3-26-15(25)14-9(2)24-13(8-12(14)16(18,19)20)10-4-6-11(7-5-10)27-17(21,22)23/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 393.28 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 76852879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).