3-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine

C12H12F2N4O3 — CID 62136725

IUPAC3-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
SMILESCNCCCc1nnc(-c2cc(F)c(F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C12H12F2N4O3/c1-15-4-2-3-11-16-17-12(21-11)7-5-8(13)9(14)6-10(7)18(19)20/h5-6,15H,2-4H2,1H3
InChIKeyWEQDDXOPJOBOBT-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.08
Rot. Bonds6

About 3-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine

3-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine (PubChem CID 62136725) has the molecular formula C12H12F2N4O3 and a molecular weight of 298.25 g/mol. Its IUPAC name is 3-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
PubChem CID62136725
Molecular FormulaC12H12F2N4O3
Molecular Weight298.25 g/mol
Exact Mass298.09
IUPAC Name3-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
SMILESCNCCCc1nnc(-c2cc(F)c(F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C12H12F2N4O3/c1-15-4-2-3-11-16-17-12(21-11)7-5-8(13)9(14)6-10(7)18(19)20/h5-6,15H,2-4H2,1H3
InChIKeyWEQDDXOPJOBOBT-UHFFFAOYSA-N
XLogP2.08
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine (CID 62136725) is 3-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine is CNCCCc1nnc(-c2cc(F)c(F)cc2[N+](=O)[O-])o1.
What is the InChIKey of 3-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine?
The InChIKey is WEQDDXOPJOBOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O3/c1-15-4-2-3-11-16-17-12(21-11)7-5-8(13)9(14)6-10(7)18(19)20/h5-6,15H,2-4H2,1H3.
What are the key properties of 3-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine?
3-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine has a molecular weight of 298.25 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4,5-difluoro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 62136725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).