2-[chloro(phenyl)methyl]-5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole

C16H12ClFN2O — CID 43342794

IUPAC2-[chloro(phenyl)methyl]-5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole
SMILESFc1cccc(Cc2nnc(C(Cl)c3ccccc3)o2)c1
InChIInChI=1S/C16H12ClFN2O/c17-15(12-6-2-1-3-7-12)16-20-19-14(21-16)10-11-5-4-8-13(18)9-11/h1-9,15H,10H2
InChIKeyGYKUMDQMERLWAT-UHFFFAOYSA-N
MW302.74 g/mol
LogP4.13
Rot. Bonds4

About 2-[chloro(phenyl)methyl]-5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole

2-[chloro(phenyl)methyl]-5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole (PubChem CID 43342794) has the molecular formula C16H12ClFN2O and a molecular weight of 302.74 g/mol. Its IUPAC name is 2-[chloro(phenyl)methyl]-5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[chloro(phenyl)methyl]-5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole
PubChem CID43342794
Molecular FormulaC16H12ClFN2O
Molecular Weight302.74 g/mol
Exact Mass302.06
IUPAC Name2-[chloro(phenyl)methyl]-5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole
SMILESFc1cccc(Cc2nnc(C(Cl)c3ccccc3)o2)c1
InChIInChI=1S/C16H12ClFN2O/c17-15(12-6-2-1-3-7-12)16-20-19-14(21-16)10-11-5-4-8-13(18)9-11/h1-9,15H,10H2
InChIKeyGYKUMDQMERLWAT-UHFFFAOYSA-N
XLogP4.13
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[chloro(phenyl)methyl]-5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[chloro(phenyl)methyl]-5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole (CID 43342794) is 2-[chloro(phenyl)methyl]-5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[chloro(phenyl)methyl]-5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[chloro(phenyl)methyl]-5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole is Fc1cccc(Cc2nnc(C(Cl)c3ccccc3)o2)c1.
What is the InChIKey of 2-[chloro(phenyl)methyl]-5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole?
The InChIKey is GYKUMDQMERLWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O/c17-15(12-6-2-1-3-7-12)16-20-19-14(21-16)10-11-5-4-8-13(18)9-11/h1-9,15H,10H2.
What are the key properties of 2-[chloro(phenyl)methyl]-5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole?
2-[chloro(phenyl)methyl]-5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole has a molecular weight of 302.74 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(phenyl)methyl]-5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 43342794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).