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

C12H13ClFN3O — CID 81461380

IUPACN-[[5-(2-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(-c2cccc(F)c2Cl)o1
InChIInChI=1S/C12H13ClFN3O/c1-2-6-15-7-10-16-17-12(18-10)8-4-3-5-9(14)11(8)13/h3-5,15H,2,6-7H2,1H3
InChIKeyJZUQXVWKCAVTFI-UHFFFAOYSA-N
MW269.71 g/mol
LogP3.03
Rot. Bonds5

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

N-[[5-(2-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (PubChem CID 81461380) has the molecular formula C12H13ClFN3O and a molecular weight of 269.71 g/mol. Its IUPAC name is N-[[5-(2-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(2-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
PubChem CID81461380
Molecular FormulaC12H13ClFN3O
Molecular Weight269.71 g/mol
Exact Mass269.07
IUPAC NameN-[[5-(2-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(-c2cccc(F)c2Cl)o1
InChIInChI=1S/C12H13ClFN3O/c1-2-6-15-7-10-16-17-12(18-10)8-4-3-5-9(14)11(8)13/h3-5,15H,2,6-7H2,1H3
InChIKeyJZUQXVWKCAVTFI-UHFFFAOYSA-N
XLogP3.03
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 53.03
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-(2-chloro-3-fluorophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 81460936
N-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62139410
N-[2-[5-(2-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 81461156
1-[5-(2-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 81461547
N-[(5-quinolin-5-yl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine
CID 62875418
N-[[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62138861
N-(2-fluoro-6-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106965056
N-[[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 60672012
3-[5-(2-chloro-3-fluorophenyl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
CID 81461014
N-[[5-(4-bromo-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137390
N-[[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 81285040
N-[[5-(5-ethylfuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 79084042

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(2-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (CID 81461380) is N-[[5-(2-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(2-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(2-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(-c2cccc(F)c2Cl)o1.
What is the InChIKey of N-[[5-(2-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is JZUQXVWKCAVTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O/c1-2-6-15-7-10-16-17-12(18-10)8-4-3-5-9(14)11(8)13/h3-5,15H,2,6-7H2,1H3.
What are the key properties of N-[[5-(2-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
N-[[5-(2-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 269.71 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 81461380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).