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

C12H13F2N3O — CID 62139410

IUPACN-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(-c2cc(F)ccc2F)o1
InChIInChI=1S/C12H13F2N3O/c1-2-5-15-7-11-16-17-12(18-11)9-6-8(13)3-4-10(9)14/h3-4,6,15H,2,5,7H2,1H3
InChIKeyNINNBONPXLFWFI-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.51
Rot. Bonds5

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

N-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (PubChem CID 62139410) has the molecular formula C12H13F2N3O and a molecular weight of 253.25 g/mol. Its IUPAC name is N-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
PubChem CID62139410
Molecular FormulaC12H13F2N3O
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC NameN-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(-c2cc(F)ccc2F)o1
InChIInChI=1S/C12H13F2N3O/c1-2-5-15-7-11-16-17-12(18-11)9-6-8(13)3-4-10(9)14/h3-4,6,15H,2,5,7H2,1H3
InChIKeyNINNBONPXLFWFI-UHFFFAOYSA-N
XLogP2.51
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.51
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-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine (CID 62139410) is N-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(-c2cc(F)ccc2F)o1.
What is the InChIKey of N-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is NINNBONPXLFWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O/c1-2-5-15-7-11-16-17-12(18-11)9-6-8(13)3-4-10(9)14/h3-4,6,15H,2,5,7H2,1H3.
What are the key properties of N-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine?
N-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 253.25 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 62139410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).