3-[3-(azidomethyl)-4-fluorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole

C17H10Cl2F4N4O — CID 58339730

IUPAC3-[3-(azidomethyl)-4-fluorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILES[N-]=[N+]=NCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1F
InChIInChI=1S/C17H10Cl2F4N4O/c18-12-4-11(5-13(19)6-12)16(17(21,22)23)7-15(26-28-16)9-1-2-14(20)10(3-9)8-25-27-24/h1-6H,7-8H2
InChIKeyMRRFXLPUJDTUAE-UHFFFAOYSA-N
MW433.19 g/mol
LogP6.53
Rot. Bonds4

About 3-[3-(azidomethyl)-4-fluorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole

3-[3-(azidomethyl)-4-fluorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 58339730) has the molecular formula C17H10Cl2F4N4O and a molecular weight of 433.19 g/mol. Its IUPAC name is 3-[3-(azidomethyl)-4-fluorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[3-(azidomethyl)-4-fluorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID58339730
Molecular FormulaC17H10Cl2F4N4O
Molecular Weight433.19 g/mol
Exact Mass432.02
IUPAC Name3-[3-(azidomethyl)-4-fluorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
SMILES[N-]=[N+]=NCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1F
InChIInChI=1S/C17H10Cl2F4N4O/c18-12-4-11(5-13(19)6-12)16(17(21,22)23)7-15(26-28-16)9-1-2-14(20)10(3-9)8-25-27-24/h1-6H,7-8H2
InChIKeyMRRFXLPUJDTUAE-UHFFFAOYSA-N
XLogP6.53
TPSA70.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.19
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(azidomethyl)-4-fluorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of 3-[3-(azidomethyl)-4-fluorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (CID 58339730) is 3-[3-(azidomethyl)-4-fluorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for 3-[3-(azidomethyl)-4-fluorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for 3-[3-(azidomethyl)-4-fluorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is [N-]=[N+]=NCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1F.
What is the InChIKey of 3-[3-(azidomethyl)-4-fluorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is MRRFXLPUJDTUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F4N4O/c18-12-4-11(5-13(19)6-12)16(17(21,22)23)7-15(26-28-16)9-1-2-14(20)10(3-9)8-25-27-24/h1-6H,7-8H2.
What are the key properties of 3-[3-(azidomethyl)-4-fluorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?
3-[3-(azidomethyl)-4-fluorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 433.19 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(azidomethyl)-4-fluorophenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 58339730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).