N-(1,2,4-oxadiazol-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

C8H12F3N3O2 — CID 106399242

IUPACN-(1,2,4-oxadiazol-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESFC(F)(F)COCCCNCc1ncon1
InChIInChI=1S/C8H12F3N3O2/c9-8(10,11)5-15-3-1-2-12-4-7-13-6-16-14-7/h6,12H,1-5H2
InChIKeyPBJCTYJNNAOCLC-UHFFFAOYSA-N
MW239.20 g/mol
LogP1.13
Rot. Bonds7

About N-(1,2,4-oxadiazol-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

N-(1,2,4-oxadiazol-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 106399242) has the molecular formula C8H12F3N3O2 and a molecular weight of 239.20 g/mol. Its IUPAC name is N-(1,2,4-oxadiazol-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound NameN-(1,2,4-oxadiazol-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID106399242
Molecular FormulaC8H12F3N3O2
Molecular Weight239.20 g/mol
Exact Mass239.09
IUPAC NameN-(1,2,4-oxadiazol-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESFC(F)(F)COCCCNCc1ncon1
InChIInChI=1S/C8H12F3N3O2/c9-8(10,11)5-15-3-1-2-12-4-7-13-6-16-14-7/h6,12H,1-5H2
InChIKeyPBJCTYJNNAOCLC-UHFFFAOYSA-N
XLogP1.13
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,2,4-oxadiazol-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of N-(1,2,4-oxadiazol-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 106399242) is N-(1,2,4-oxadiazol-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for N-(1,2,4-oxadiazol-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for N-(1,2,4-oxadiazol-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is FC(F)(F)COCCCNCc1ncon1.
What is the InChIKey of N-(1,2,4-oxadiazol-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is PBJCTYJNNAOCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O2/c9-8(10,11)5-15-3-1-2-12-4-7-13-6-16-14-7/h6,12H,1-5H2.
What are the key properties of N-(1,2,4-oxadiazol-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
N-(1,2,4-oxadiazol-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 239.20 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,4-oxadiazol-3-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 106399242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).