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

C12H14FN3O — CID 62137557

IUPACN-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(Cc2cccc(F)c2)o1
InChIInChI=1S/C12H14FN3O/c1-2-14-8-12-16-15-11(17-12)7-9-4-3-5-10(13)6-9/h3-6,14H,2,7-8H2,1H3
InChIKeyNGEAAGLBPQUKGE-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.91
Rot. Bonds5

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

N-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine (PubChem CID 62137557) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is N-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine
PubChem CID62137557
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC NameN-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(Cc2cccc(F)c2)o1
InChIInChI=1S/C12H14FN3O/c1-2-14-8-12-16-15-11(17-12)7-9-4-3-5-10(13)6-9/h3-6,14H,2,7-8H2,1H3
InChIKeyNGEAAGLBPQUKGE-UHFFFAOYSA-N
XLogP1.91
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine (CID 62137557) is N-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine is CCNCc1nnc(Cc2cccc(F)c2)o1.
What is the InChIKey of N-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The InChIKey is NGEAAGLBPQUKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-2-14-8-12-16-15-11(17-12)7-9-4-3-5-10(13)6-9/h3-6,14H,2,7-8H2,1H3.
What are the key properties of N-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
N-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine has a molecular weight of 235.26 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 62137557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).