N-[[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine

C12H10F3N3O — CID 63189771

IUPACN-[[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
SMILESFc1cc(-c2nnc(CNC3CC3)o2)cc(F)c1F
InChIInChI=1S/C12H10F3N3O/c13-8-3-6(4-9(14)11(8)15)12-18-17-10(19-12)5-16-7-1-2-7/h3-4,7,16H,1-2,5H2
InChIKeyDFRGPBSNEHEWLX-UHFFFAOYSA-N
MW269.23 g/mol
LogP2.41
Rot. Bonds4

About N-[[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine

N-[[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine (PubChem CID 63189771) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is N-[[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
PubChem CID63189771
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC NameN-[[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine
SMILESFc1cc(-c2nnc(CNC3CC3)o2)cc(F)c1F
InChIInChI=1S/C12H10F3N3O/c13-8-3-6(4-9(14)11(8)15)12-18-17-10(19-12)5-16-7-1-2-7/h3-4,7,16H,1-2,5H2
InChIKeyDFRGPBSNEHEWLX-UHFFFAOYSA-N
XLogP2.41
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine (CID 63189771) is N-[[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine is Fc1cc(-c2nnc(CNC3CC3)o2)cc(F)c1F.
What is the InChIKey of N-[[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine?
The InChIKey is DFRGPBSNEHEWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O/c13-8-3-6(4-9(14)11(8)15)12-18-17-10(19-12)5-16-7-1-2-7/h3-4,7,16H,1-2,5H2.
What are the key properties of N-[[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine?
N-[[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine has a molecular weight of 269.23 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 63189771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).