4-bromo-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylaniline

C22H17BrFN3O — CID 15990177

IUPAC4-bromo-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylaniline
SMILESCc1cc(NC(c2nnc(-c3ccccc3)o2)c2ccccc2F)ccc1Br
InChIInChI=1S/C22H17BrFN3O/c1-14-13-16(11-12-18(14)23)25-20(17-9-5-6-10-19(17)24)22-27-26-21(28-22)15-7-3-2-4-8-15/h2-13,20,25H,1H3
InChIKeyNEWCCLJHUOWNOG-UHFFFAOYSA-N
MW438.30 g/mol
LogP6.15
Rot. Bonds5

About 4-bromo-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylaniline

4-bromo-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylaniline (PubChem CID 15990177) has the molecular formula C22H17BrFN3O and a molecular weight of 438.30 g/mol. Its IUPAC name is 4-bromo-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylaniline.

Molecular Properties

Compound Name4-bromo-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylaniline
PubChem CID15990177
Molecular FormulaC22H17BrFN3O
Molecular Weight438.30 g/mol
Exact Mass437.05
IUPAC Name4-bromo-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylaniline
SMILESCc1cc(NC(c2nnc(-c3ccccc3)o2)c2ccccc2F)ccc1Br
InChIInChI=1S/C22H17BrFN3O/c1-14-13-16(11-12-18(14)23)25-20(17-9-5-6-10-19(17)24)22-27-26-21(28-22)15-7-3-2-4-8-15/h2-13,20,25H,1H3
InChIKeyNEWCCLJHUOWNOG-UHFFFAOYSA-N
XLogP6.15
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.30
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylaniline?
The IUPAC name of 4-bromo-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylaniline (CID 15990177) is 4-bromo-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylaniline.
What is the SMILES notation for 4-bromo-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylaniline?
The canonical SMILES for 4-bromo-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylaniline is Cc1cc(NC(c2nnc(-c3ccccc3)o2)c2ccccc2F)ccc1Br.
What is the InChIKey of 4-bromo-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylaniline?
The InChIKey is NEWCCLJHUOWNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFN3O/c1-14-13-16(11-12-18(14)23)25-20(17-9-5-6-10-19(17)24)22-27-26-21(28-22)15-7-3-2-4-8-15/h2-13,20,25H,1H3.
What are the key properties of 4-bromo-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylaniline?
4-bromo-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylaniline has a molecular weight of 438.30 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-methylaniline is sourced from PubChem (CID 15990177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).