3-(2-chloro-6-fluorophenyl)-5-(2-phenyliminoethyl)-1,2-oxazole-4-carbonitrile

C18H11ClFN3O — CID 51380124

IUPAC3-(2-chloro-6-fluorophenyl)-5-(2-phenyliminoethyl)-1,2-oxazole-4-carbonitrile
SMILESN#Cc1c(-c2c(F)cccc2Cl)noc1C/C=N/c1ccccc1
InChIInChI=1S/C18H11ClFN3O/c19-14-7-4-8-15(20)17(14)18-13(11-21)16(24-23-18)9-10-22-12-5-2-1-3-6-12/h1-8,10H,9H2/b22-10+
InChIKeyBQAXGMALGISNRW-LSHDLFTRSA-N
MW339.76 g/mol
LogP4.95
Rot. Bonds4

About 3-(2-chloro-6-fluorophenyl)-5-(2-phenyliminoethyl)-1,2-oxazole-4-carbonitrile

3-(2-chloro-6-fluorophenyl)-5-(2-phenyliminoethyl)-1,2-oxazole-4-carbonitrile (PubChem CID 51380124) has the molecular formula C18H11ClFN3O and a molecular weight of 339.76 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-(2-phenyliminoethyl)-1,2-oxazole-4-carbonitrile.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-(2-phenyliminoethyl)-1,2-oxazole-4-carbonitrile
PubChem CID51380124
Molecular FormulaC18H11ClFN3O
Molecular Weight339.76 g/mol
Exact Mass339.06
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-(2-phenyliminoethyl)-1,2-oxazole-4-carbonitrile
SMILESN#Cc1c(-c2c(F)cccc2Cl)noc1C/C=N/c1ccccc1
InChIInChI=1S/C18H11ClFN3O/c19-14-7-4-8-15(20)17(14)18-13(11-21)16(24-23-18)9-10-22-12-5-2-1-3-6-12/h1-8,10H,9H2/b22-10+
InChIKeyBQAXGMALGISNRW-LSHDLFTRSA-N
XLogP4.95
TPSA62.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.76
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-(2-phenyliminoethyl)-1,2-oxazole-4-carbonitrile?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-(2-phenyliminoethyl)-1,2-oxazole-4-carbonitrile (CID 51380124) is 3-(2-chloro-6-fluorophenyl)-5-(2-phenyliminoethyl)-1,2-oxazole-4-carbonitrile.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-(2-phenyliminoethyl)-1,2-oxazole-4-carbonitrile?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-(2-phenyliminoethyl)-1,2-oxazole-4-carbonitrile is N#Cc1c(-c2c(F)cccc2Cl)noc1C/C=N/c1ccccc1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-(2-phenyliminoethyl)-1,2-oxazole-4-carbonitrile?
The InChIKey is BQAXGMALGISNRW-LSHDLFTRSA-N. The full InChI is InChI=1S/C18H11ClFN3O/c19-14-7-4-8-15(20)17(14)18-13(11-21)16(24-23-18)9-10-22-12-5-2-1-3-6-12/h1-8,10H,9H2/b22-10+.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-(2-phenyliminoethyl)-1,2-oxazole-4-carbonitrile?
3-(2-chloro-6-fluorophenyl)-5-(2-phenyliminoethyl)-1,2-oxazole-4-carbonitrile has a molecular weight of 339.76 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-(2-phenyliminoethyl)-1,2-oxazole-4-carbonitrile is sourced from PubChem (CID 51380124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).