4-(5-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-N-methyl-N-(tritritiomethyl)aniline

C14H12FN3O — CID 71457499

IUPAC4-(5-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-N-methyl-N-(tritritiomethyl)aniline
SMILES[3H]C([3H])([3H])N(C)c1ccc(-c2nc3ccc(F)nc3o2)cc1
InChIInChI=1S/C14H12FN3O/c1-18(2)10-5-3-9(4-6-10)13-16-11-7-8-12(15)17-14(11)19-13/h3-8H,1-2H3/i1T3
InChIKeyWBXZKBMJOVTHPJ-RLXJOQACSA-N
MW263.29 g/mol
LogP3.09
Rot. Bonds3

About 4-(5-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-N-methyl-N-(tritritiomethyl)aniline

4-(5-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-N-methyl-N-(tritritiomethyl)aniline (PubChem CID 71457499) has the molecular formula C14H12FN3O and a molecular weight of 263.29 g/mol. Its IUPAC name is 4-(5-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-N-methyl-N-(tritritiomethyl)aniline.

Molecular Properties

Compound Name4-(5-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-N-methyl-N-(tritritiomethyl)aniline
PubChem CID71457499
Molecular FormulaC14H12FN3O
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name4-(5-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-N-methyl-N-(tritritiomethyl)aniline
SMILES[3H]C([3H])([3H])N(C)c1ccc(-c2nc3ccc(F)nc3o2)cc1
InChIInChI=1S/C14H12FN3O/c1-18(2)10-5-3-9(4-6-10)13-16-11-7-8-12(15)17-14(11)19-13/h3-8H,1-2H3/i1T3
InChIKeyWBXZKBMJOVTHPJ-RLXJOQACSA-N
XLogP3.09
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-N-methyl-N-(tritritiomethyl)aniline?
The IUPAC name of 4-(5-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-N-methyl-N-(tritritiomethyl)aniline (CID 71457499) is 4-(5-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-N-methyl-N-(tritritiomethyl)aniline.
What is the SMILES notation for 4-(5-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-N-methyl-N-(tritritiomethyl)aniline?
The canonical SMILES for 4-(5-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-N-methyl-N-(tritritiomethyl)aniline is [3H]C([3H])([3H])N(C)c1ccc(-c2nc3ccc(F)nc3o2)cc1.
What is the InChIKey of 4-(5-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-N-methyl-N-(tritritiomethyl)aniline?
The InChIKey is WBXZKBMJOVTHPJ-RLXJOQACSA-N. The full InChI is InChI=1S/C14H12FN3O/c1-18(2)10-5-3-9(4-6-10)13-16-11-7-8-12(15)17-14(11)19-13/h3-8H,1-2H3/i1T3.
What are the key properties of 4-(5-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-N-methyl-N-(tritritiomethyl)aniline?
4-(5-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-N-methyl-N-(tritritiomethyl)aniline has a molecular weight of 263.29 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-[1,3]oxazolo[5,4-b]pyridin-2-yl)-N-methyl-N-(tritritiomethyl)aniline is sourced from PubChem (CID 71457499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).