tert-butyl 2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxylate

C18H16F5NO3 — CID 67338922

IUPACtert-butyl 2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(-c2ccc(F)cc2F)nc(C(O)C(F)(F)F)c1
InChIInChI=1S/C18H16F5NO3/c1-17(2,3)27-16(26)9-6-13(11-5-4-10(19)8-12(11)20)24-14(7-9)15(25)18(21,22)23/h4-8,15,25H,1-3H3
InChIKeyBJRBESIFKWPIPE-UHFFFAOYSA-N
MW389.32 g/mol
LogP4.58
Rot. Bonds3

About tert-butyl 2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxylate

tert-butyl 2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxylate (PubChem CID 67338922) has the molecular formula C18H16F5NO3 and a molecular weight of 389.32 g/mol. Its IUPAC name is tert-butyl 2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxylate
PubChem CID67338922
Molecular FormulaC18H16F5NO3
Molecular Weight389.32 g/mol
Exact Mass389.11
IUPAC Nametert-butyl 2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(-c2ccc(F)cc2F)nc(C(O)C(F)(F)F)c1
InChIInChI=1S/C18H16F5NO3/c1-17(2,3)27-16(26)9-6-13(11-5-4-10(19)8-12(11)20)24-14(7-9)15(25)18(21,22)23/h4-8,15,25H,1-3H3
InChIKeyBJRBESIFKWPIPE-UHFFFAOYSA-N
XLogP4.58
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxylate?
The IUPAC name of tert-butyl 2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxylate (CID 67338922) is tert-butyl 2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxylate?
The canonical SMILES for tert-butyl 2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxylate is CC(C)(C)OC(=O)c1cc(-c2ccc(F)cc2F)nc(C(O)C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxylate?
The InChIKey is BJRBESIFKWPIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F5NO3/c1-17(2,3)27-16(26)9-6-13(11-5-4-10(19)8-12(11)20)24-14(7-9)15(25)18(21,22)23/h4-8,15,25H,1-3H3.
What are the key properties of tert-butyl 2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxylate?
tert-butyl 2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxylate has a molecular weight of 389.32 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-4-carboxylate is sourced from PubChem (CID 67338922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).