N-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3-fluorophenyl)ethanamine

C17H15BrFN3O — CID 47085274

IUPACN-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3-fluorophenyl)ethanamine
SMILESCC(NCc1nnc(-c2cccc(Br)c2)o1)c1cccc(F)c1
InChIInChI=1S/C17H15BrFN3O/c1-11(12-4-3-7-15(19)9-12)20-10-16-21-22-17(23-16)13-5-2-6-14(18)8-13/h2-9,11,20H,10H2,1H3
InChIKeyNTFYYNMGUSTXCQ-UHFFFAOYSA-N
MW376.23 g/mol
LogP4.49
Rot. Bonds5

About N-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3-fluorophenyl)ethanamine

N-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3-fluorophenyl)ethanamine (PubChem CID 47085274) has the molecular formula C17H15BrFN3O and a molecular weight of 376.23 g/mol. Its IUPAC name is N-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3-fluorophenyl)ethanamine
PubChem CID47085274
Molecular FormulaC17H15BrFN3O
Molecular Weight376.23 g/mol
Exact Mass375.04
IUPAC NameN-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3-fluorophenyl)ethanamine
SMILESCC(NCc1nnc(-c2cccc(Br)c2)o1)c1cccc(F)c1
InChIInChI=1S/C17H15BrFN3O/c1-11(12-4-3-7-15(19)9-12)20-10-16-21-22-17(23-16)13-5-2-6-14(18)8-13/h2-9,11,20H,10H2,1H3
InChIKeyNTFYYNMGUSTXCQ-UHFFFAOYSA-N
XLogP4.49
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.23
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3-fluorophenyl)ethanamine?
The IUPAC name of N-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3-fluorophenyl)ethanamine (CID 47085274) is N-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3-fluorophenyl)ethanamine.
What is the SMILES notation for N-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3-fluorophenyl)ethanamine?
The canonical SMILES for N-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3-fluorophenyl)ethanamine is CC(NCc1nnc(-c2cccc(Br)c2)o1)c1cccc(F)c1.
What is the InChIKey of N-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3-fluorophenyl)ethanamine?
The InChIKey is NTFYYNMGUSTXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3O/c1-11(12-4-3-7-15(19)9-12)20-10-16-21-22-17(23-16)13-5-2-6-14(18)8-13/h2-9,11,20H,10H2,1H3.
What are the key properties of N-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3-fluorophenyl)ethanamine?
N-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3-fluorophenyl)ethanamine has a molecular weight of 376.23 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3-fluorophenyl)ethanamine is sourced from PubChem (CID 47085274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).