5-(chloromethyl)-3-[(1R,5R,6S)-3-(4-fluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazole

C15H12ClFN2O — CID 142422914

IUPAC5-(chloromethyl)-3-[(1R,5R,6S)-3-(4-fluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazole
SMILESFc1ccc(C2=C[C@H]3[C@@H](C2)[C@@H]3c2noc(CCl)n2)cc1
InChIInChI=1S/C15H12ClFN2O/c16-7-13-18-15(19-20-13)14-11-5-9(6-12(11)14)8-1-3-10(17)4-2-8/h1-5,11-12,14H,6-7H2/t11-,12+,14+/m0/s1
InChIKeyFTNZYRSEZJSWCW-OUCADQQQSA-N
MW290.73 g/mol
LogP3.76
Rot. Bonds3

About 5-(chloromethyl)-3-[(1R,5R,6S)-3-(4-fluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazole

5-(chloromethyl)-3-[(1R,5R,6S)-3-(4-fluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazole (PubChem CID 142422914) has the molecular formula C15H12ClFN2O and a molecular weight of 290.73 g/mol. Its IUPAC name is 5-(chloromethyl)-3-[(1R,5R,6S)-3-(4-fluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-[(1R,5R,6S)-3-(4-fluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazole
PubChem CID142422914
Molecular FormulaC15H12ClFN2O
Molecular Weight290.73 g/mol
Exact Mass290.06
IUPAC Name5-(chloromethyl)-3-[(1R,5R,6S)-3-(4-fluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazole
SMILESFc1ccc(C2=C[C@H]3[C@@H](C2)[C@@H]3c2noc(CCl)n2)cc1
InChIInChI=1S/C15H12ClFN2O/c16-7-13-18-15(19-20-13)14-11-5-9(6-12(11)14)8-1-3-10(17)4-2-8/h1-5,11-12,14H,6-7H2/t11-,12+,14+/m0/s1
InChIKeyFTNZYRSEZJSWCW-OUCADQQQSA-N
XLogP3.76
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 53.76
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 5-(chloromethyl)-3-[(1R,5R,6S)-3-(4-fluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-[(1R,5R,6S)-3-(4-fluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazole (CID 142422914) is 5-(chloromethyl)-3-[(1R,5R,6S)-3-(4-fluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-[(1R,5R,6S)-3-(4-fluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-[(1R,5R,6S)-3-(4-fluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazole is Fc1ccc(C2=C[C@H]3[C@@H](C2)[C@@H]3c2noc(CCl)n2)cc1.
What is the InChIKey of 5-(chloromethyl)-3-[(1R,5R,6S)-3-(4-fluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazole?
The InChIKey is FTNZYRSEZJSWCW-OUCADQQQSA-N. The full InChI is InChI=1S/C15H12ClFN2O/c16-7-13-18-15(19-20-13)14-11-5-9(6-12(11)14)8-1-3-10(17)4-2-8/h1-5,11-12,14H,6-7H2/t11-,12+,14+/m0/s1.
What are the key properties of 5-(chloromethyl)-3-[(1R,5R,6S)-3-(4-fluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazole?
5-(chloromethyl)-3-[(1R,5R,6S)-3-(4-fluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazole has a molecular weight of 290.73 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-[(1R,5R,6S)-3-(4-fluorophenyl)-6-bicyclo[3.1.0]hex-2-enyl]-1,2,4-oxadiazole is sourced from PubChem (CID 142422914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).