tert-butyl 2-[3-fluoro-6-(2-fluoro-4-pyridinyl)-4-isocyano-2-propan-2-ylphenyl]acetate

C21H22F2N2O2 — CID 166050754

IUPACtert-butyl 2-[3-fluoro-6-(2-fluoro-4-pyridinyl)-4-isocyano-2-propan-2-ylphenyl]acetate
SMILES[C-]#[N+]c1cc(-c2ccnc(F)c2)c(CC(=O)OC(C)(C)C)c(C(C)C)c1F
InChIInChI=1S/C21H22F2N2O2/c1-12(2)19-15(11-18(26)27-21(3,4)5)14(10-16(24-6)20(19)23)13-7-8-25-17(22)9-13/h7-10,12H,11H2,1-5H3
InChIKeyCGZXGRVNCXPHPX-UHFFFAOYSA-N
MW372.42 g/mol
LogP5.59
Rot. Bonds4

About tert-butyl 2-[3-fluoro-6-(2-fluoro-4-pyridinyl)-4-isocyano-2-propan-2-ylphenyl]acetate

tert-butyl 2-[3-fluoro-6-(2-fluoro-4-pyridinyl)-4-isocyano-2-propan-2-ylphenyl]acetate (PubChem CID 166050754) has the molecular formula C21H22F2N2O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is tert-butyl 2-[3-fluoro-6-(2-fluoro-4-pyridinyl)-4-isocyano-2-propan-2-ylphenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-fluoro-6-(2-fluoro-4-pyridinyl)-4-isocyano-2-propan-2-ylphenyl]acetate
PubChem CID166050754
Molecular FormulaC21H22F2N2O2
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Nametert-butyl 2-[3-fluoro-6-(2-fluoro-4-pyridinyl)-4-isocyano-2-propan-2-ylphenyl]acetate
SMILES[C-]#[N+]c1cc(-c2ccnc(F)c2)c(CC(=O)OC(C)(C)C)c(C(C)C)c1F
InChIInChI=1S/C21H22F2N2O2/c1-12(2)19-15(11-18(26)27-21(3,4)5)14(10-16(24-6)20(19)23)13-7-8-25-17(22)9-13/h7-10,12H,11H2,1-5H3
InChIKeyCGZXGRVNCXPHPX-UHFFFAOYSA-N
XLogP5.59
TPSA43.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.42
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-fluoro-6-(2-fluoro-4-pyridinyl)-4-isocyano-2-propan-2-ylphenyl]acetate?
The IUPAC name of tert-butyl 2-[3-fluoro-6-(2-fluoro-4-pyridinyl)-4-isocyano-2-propan-2-ylphenyl]acetate (CID 166050754) is tert-butyl 2-[3-fluoro-6-(2-fluoro-4-pyridinyl)-4-isocyano-2-propan-2-ylphenyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-fluoro-6-(2-fluoro-4-pyridinyl)-4-isocyano-2-propan-2-ylphenyl]acetate?
The canonical SMILES for tert-butyl 2-[3-fluoro-6-(2-fluoro-4-pyridinyl)-4-isocyano-2-propan-2-ylphenyl]acetate is [C-]#[N+]c1cc(-c2ccnc(F)c2)c(CC(=O)OC(C)(C)C)c(C(C)C)c1F.
What is the InChIKey of tert-butyl 2-[3-fluoro-6-(2-fluoro-4-pyridinyl)-4-isocyano-2-propan-2-ylphenyl]acetate?
The InChIKey is CGZXGRVNCXPHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O2/c1-12(2)19-15(11-18(26)27-21(3,4)5)14(10-16(24-6)20(19)23)13-7-8-25-17(22)9-13/h7-10,12H,11H2,1-5H3.
What are the key properties of tert-butyl 2-[3-fluoro-6-(2-fluoro-4-pyridinyl)-4-isocyano-2-propan-2-ylphenyl]acetate?
tert-butyl 2-[3-fluoro-6-(2-fluoro-4-pyridinyl)-4-isocyano-2-propan-2-ylphenyl]acetate has a molecular weight of 372.42 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-fluoro-6-(2-fluoro-4-pyridinyl)-4-isocyano-2-propan-2-ylphenyl]acetate is sourced from PubChem (CID 166050754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).