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

C9H14F3N3O — CID 62163094

IUPACN-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
SMILESCCCNCCc1nnc(CC(F)(F)F)o1
InChIInChI=1S/C9H14F3N3O/c1-2-4-13-5-3-7-14-15-8(16-7)6-9(10,11)12/h13H,2-6H2,1H3
InChIKeyNSMWQFXRNGUJBT-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.72
Rot. Bonds6

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

N-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine (PubChem CID 62163094) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is N-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
PubChem CID62163094
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC NameN-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
SMILESCCCNCCc1nnc(CC(F)(F)F)o1
InChIInChI=1S/C9H14F3N3O/c1-2-4-13-5-3-7-14-15-8(16-7)6-9(10,11)12/h13H,2-6H2,1H3
InChIKeyNSMWQFXRNGUJBT-UHFFFAOYSA-N
XLogP1.72
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.72
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-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine?
The IUPAC name of N-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine (CID 62163094) is N-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine is CCCNCCc1nnc(CC(F)(F)F)o1.
What is the InChIKey of N-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine?
The InChIKey is NSMWQFXRNGUJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c1-2-4-13-5-3-7-14-15-8(16-7)6-9(10,11)12/h13H,2-6H2,1H3.
What are the key properties of N-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine?
N-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine has a molecular weight of 237.22 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine is sourced from PubChem (CID 62163094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).