tert-butyl 2,6-difluoropyridine-3-carboxylate;tert-butyl 2,2,2-trichloroethanimidate;2,6-difluoropyridine-3-carboxylic acid

C22H24Cl3F4N3O5 — CID 159327772

IUPACtert-butyl 2,6-difluoropyridine-3-carboxylate;tert-butyl 2,2,2-trichloroethanimidate;2,6-difluoropyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccc(F)nc1F.O=C(O)c1ccc(F)nc1F.[H]/N=C(\OC(C)(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C10H11F2NO2.C6H10Cl3NO.C6H3F2NO2/c1-10(2,3)15-9(14)6-4-5-7(11)13-8(6)12;1-5(2,3)11-4(10)6(7,8)9;7-4-2-1-3(6(10)11)5(8)9-4/h4-5H,1-3H3;10H,1-3H3;1-2H,(H,10,11)/b;10-4-;
InChIKeyLEOUNRJCRYVVSI-UQEXBZBJSA-N
MW592.80 g/mol
LogP6.52
Rot. Bonds2

About tert-butyl 2,6-difluoropyridine-3-carboxylate;tert-butyl 2,2,2-trichloroethanimidate;2,6-difluoropyridine-3-carboxylic acid

tert-butyl 2,6-difluoropyridine-3-carboxylate;tert-butyl 2,2,2-trichloroethanimidate;2,6-difluoropyridine-3-carboxylic acid (PubChem CID 159327772) has the molecular formula C22H24Cl3F4N3O5 and a molecular weight of 592.80 g/mol. Its IUPAC name is tert-butyl 2,6-difluoropyridine-3-carboxylate;tert-butyl 2,2,2-trichloroethanimidate;2,6-difluoropyridine-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 2,6-difluoropyridine-3-carboxylate;tert-butyl 2,2,2-trichloroethanimidate;2,6-difluoropyridine-3-carboxylic acid
PubChem CID159327772
Molecular FormulaC22H24Cl3F4N3O5
Molecular Weight592.80 g/mol
Exact Mass591.07
IUPAC Nametert-butyl 2,6-difluoropyridine-3-carboxylate;tert-butyl 2,2,2-trichloroethanimidate;2,6-difluoropyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccc(F)nc1F.O=C(O)c1ccc(F)nc1F.[H]/N=C(\OC(C)(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C10H11F2NO2.C6H10Cl3NO.C6H3F2NO2/c1-10(2,3)15-9(14)6-4-5-7(11)13-8(6)12;1-5(2,3)11-4(10)6(7,8)9;7-4-2-1-3(6(10)11)5(8)9-4/h4-5H,1-3H3;10H,1-3H3;1-2H,(H,10,11)/b;10-4-;
InChIKeyLEOUNRJCRYVVSI-UQEXBZBJSA-N
XLogP6.52
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.80
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl 2,6-difluoropyridine-3-carboxylate;tert-butyl 2,2,2-trichloroethanimidate;2,6-difluoropyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 6-amino-2-fluoropyridine-3-carboxylate
CID 21467261
ethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69124474
2-amino-6-fluoropyridine-3-carboxylic acid;2,6-difluoropyridine-3-carboxylic acid;methane
CID 159262243
5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 53423671
2-phenylpropan-2-yl 2,2,2-trichloroethanimidate
CID 11140517
2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid
CID 52987939
tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 166524788
benzyl 2,6-difluoropyridine-3-carboxylate
CID 20501992
tert-butyl 2,3-dichloro-4-hydroxybenzoate
CID 69417819
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 89444800
2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 70018250
[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
CID 167728053

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,6-difluoropyridine-3-carboxylate;tert-butyl 2,2,2-trichloroethanimidate;2,6-difluoropyridine-3-carboxylic acid?
The IUPAC name of tert-butyl 2,6-difluoropyridine-3-carboxylate;tert-butyl 2,2,2-trichloroethanimidate;2,6-difluoropyridine-3-carboxylic acid (CID 159327772) is tert-butyl 2,6-difluoropyridine-3-carboxylate;tert-butyl 2,2,2-trichloroethanimidate;2,6-difluoropyridine-3-carboxylic acid.
What is the SMILES notation for tert-butyl 2,6-difluoropyridine-3-carboxylate;tert-butyl 2,2,2-trichloroethanimidate;2,6-difluoropyridine-3-carboxylic acid?
The canonical SMILES for tert-butyl 2,6-difluoropyridine-3-carboxylate;tert-butyl 2,2,2-trichloroethanimidate;2,6-difluoropyridine-3-carboxylic acid is CC(C)(C)OC(=O)c1ccc(F)nc1F.O=C(O)c1ccc(F)nc1F.[H]/N=C(\OC(C)(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of tert-butyl 2,6-difluoropyridine-3-carboxylate;tert-butyl 2,2,2-trichloroethanimidate;2,6-difluoropyridine-3-carboxylic acid?
The InChIKey is LEOUNRJCRYVVSI-UQEXBZBJSA-N. The full InChI is InChI=1S/C10H11F2NO2.C6H10Cl3NO.C6H3F2NO2/c1-10(2,3)15-9(14)6-4-5-7(11)13-8(6)12;1-5(2,3)11-4(10)6(7,8)9;7-4-2-1-3(6(10)11)5(8)9-4/h4-5H,1-3H3;10H,1-3H3;1-2H,(H,10,11)/b;10-4-;.
What are the key properties of tert-butyl 2,6-difluoropyridine-3-carboxylate;tert-butyl 2,2,2-trichloroethanimidate;2,6-difluoropyridine-3-carboxylic acid?
tert-butyl 2,6-difluoropyridine-3-carboxylate;tert-butyl 2,2,2-trichloroethanimidate;2,6-difluoropyridine-3-carboxylic acid has a molecular weight of 592.80 g/mol, XLogP of 6.52, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,6-difluoropyridine-3-carboxylate;tert-butyl 2,2,2-trichloroethanimidate;2,6-difluoropyridine-3-carboxylic acid is sourced from PubChem (CID 159327772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).