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

C12H14FN3O — CID 60672066

IUPACN-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C12H14FN3O/c1-2-7-14-8-11-15-12(16-17-11)9-3-5-10(13)6-4-9/h3-6,14H,2,7-8H2,1H3
InChIKeySOPDCYMLBLCGKD-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.38
Rot. Bonds5

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

N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine (PubChem CID 60672066) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
PubChem CID60672066
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC NameN-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C12H14FN3O/c1-2-7-14-8-11-15-12(16-17-11)9-3-5-10(13)6-4-9/h3-6,14H,2,7-8H2,1H3
InChIKeySOPDCYMLBLCGKD-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine (CID 60672066) is N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine is CCCNCc1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine?
The InChIKey is SOPDCYMLBLCGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-2-7-14-8-11-15-12(16-17-11)9-3-5-10(13)6-4-9/h3-6,14H,2,7-8H2,1H3.
What are the key properties of N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine?
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine has a molecular weight of 235.26 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 60672066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).