6-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine

C10H16F3N3O — CID 61392980

IUPAC6-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
SMILESNCCCCCCc1nc(CC(F)(F)F)no1
InChIInChI=1S/C10H16F3N3O/c11-10(12,13)7-8-15-9(17-16-8)5-3-1-2-4-6-14/h1-7,14H2
InChIKeyBXWVXXOVMCDHKE-UHFFFAOYSA-N
MW251.25 g/mol
LogP2.24
Rot. Bonds7

About 6-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine

6-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine (PubChem CID 61392980) has the molecular formula C10H16F3N3O and a molecular weight of 251.25 g/mol. Its IUPAC name is 6-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine.

Molecular Properties

Compound Name6-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
PubChem CID61392980
Molecular FormulaC10H16F3N3O
Molecular Weight251.25 g/mol
Exact Mass251.12
IUPAC Name6-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
SMILESNCCCCCCc1nc(CC(F)(F)F)no1
InChIInChI=1S/C10H16F3N3O/c11-10(12,13)7-8-15-9(17-16-8)5-3-1-2-4-6-14/h1-7,14H2
InChIKeyBXWVXXOVMCDHKE-UHFFFAOYSA-N
XLogP2.24
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 52.24
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 6-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine?
The IUPAC name of 6-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine (CID 61392980) is 6-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine.
What is the SMILES notation for 6-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine?
The canonical SMILES for 6-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine is NCCCCCCc1nc(CC(F)(F)F)no1.
What is the InChIKey of 6-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine?
The InChIKey is BXWVXXOVMCDHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O/c11-10(12,13)7-8-15-9(17-16-8)5-3-1-2-4-6-14/h1-7,14H2.
What are the key properties of 6-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine?
6-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine has a molecular weight of 251.25 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine is sourced from PubChem (CID 61392980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).