N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoroaniline

C21H15ClFN3O — CID 15990124

IUPACN-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoroaniline
SMILESFc1ccc(NCc2ccccc2-c2nnc(-c3ccccc3Cl)o2)cc1
InChIInChI=1S/C21H15ClFN3O/c22-19-8-4-3-7-18(19)21-26-25-20(27-21)17-6-2-1-5-14(17)13-24-16-11-9-15(23)10-12-16/h1-12,24H,13H2
InChIKeyHDUMLDDEJVYJBI-UHFFFAOYSA-N
MW379.82 g/mol
LogP5.81
Rot. Bonds5

About N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoroaniline

N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoroaniline (PubChem CID 15990124) has the molecular formula C21H15ClFN3O and a molecular weight of 379.82 g/mol. Its IUPAC name is N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoroaniline
PubChem CID15990124
Molecular FormulaC21H15ClFN3O
Molecular Weight379.82 g/mol
Exact Mass379.09
IUPAC NameN-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoroaniline
SMILESFc1ccc(NCc2ccccc2-c2nnc(-c3ccccc3Cl)o2)cc1
InChIInChI=1S/C21H15ClFN3O/c22-19-8-4-3-7-18(19)21-26-25-20(27-21)17-6-2-1-5-14(17)13-24-16-11-9-15(23)10-12-16/h1-12,24H,13H2
InChIKeyHDUMLDDEJVYJBI-UHFFFAOYSA-N
XLogP5.81
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.82
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoroaniline?
The IUPAC name of N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoroaniline (CID 15990124) is N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoroaniline.
What is the SMILES notation for N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoroaniline?
The canonical SMILES for N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoroaniline is Fc1ccc(NCc2ccccc2-c2nnc(-c3ccccc3Cl)o2)cc1.
What is the InChIKey of N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoroaniline?
The InChIKey is HDUMLDDEJVYJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O/c22-19-8-4-3-7-18(19)21-26-25-20(27-21)17-6-2-1-5-14(17)13-24-16-11-9-15(23)10-12-16/h1-12,24H,13H2.
What are the key properties of N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoroaniline?
N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoroaniline has a molecular weight of 379.82 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-fluoroaniline is sourced from PubChem (CID 15990124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).