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

C13H16FN3O — CID 62139413

IUPACN-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(Cc2cccc(F)c2)o1
InChIInChI=1S/C13H16FN3O/c1-2-6-15-9-13-17-16-12(18-13)8-10-4-3-5-11(14)7-10/h3-5,7,15H,2,6,8-9H2,1H3
InChIKeyHQQUENJDWDOQJV-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.30
Rot. Bonds6

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

N-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (PubChem CID 62139413) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is N-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
PubChem CID62139413
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC NameN-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(Cc2cccc(F)c2)o1
InChIInChI=1S/C13H16FN3O/c1-2-6-15-9-13-17-16-12(18-13)8-10-4-3-5-11(14)7-10/h3-5,7,15H,2,6,8-9H2,1H3
InChIKeyHQQUENJDWDOQJV-UHFFFAOYSA-N
XLogP2.30
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62505322
N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine
CID 55039594
1-[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62857789
N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]pentan-1-amine
CID 110653325
N-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62138306
N-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62139410
N-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 55039546
N-[[2-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 62403730
1-(3-fluorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 60976880
N-[[4-ethyl-2-[(3-fluorophenyl)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 104841471
N-[[5-[[(3-fluorophenyl)methyl-methylamino]methyl]furan-2-yl]methyl]propan-1-amine
CID 62419238
2-(2-fluorophenyl)-5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole
CID 53017518

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (CID 62139413) is N-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(Cc2cccc(F)c2)o1.
What is the InChIKey of N-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is HQQUENJDWDOQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-2-6-15-9-13-17-16-12(18-13)8-10-4-3-5-11(14)7-10/h3-5,7,15H,2,6,8-9H2,1H3.
What are the key properties of N-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
N-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 249.29 g/mol, XLogP of 2.30, 6 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]propan-1-amine is sourced from PubChem (CID 62139413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).