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

C11H16F3N3O — CID 61392983

IUPAC1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
SMILESNC1(c2nc(CC(F)(F)F)no2)CCCCCC1
InChIInChI=1S/C11H16F3N3O/c12-11(13,14)7-8-16-9(18-17-8)10(15)5-3-1-2-4-6-10/h1-7,15H2
InChIKeyUABMMDGRUXDEFV-UHFFFAOYSA-N
MW263.26 g/mol
LogP2.68
Rot. Bonds2

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

1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine (PubChem CID 61392983) has the molecular formula C11H16F3N3O and a molecular weight of 263.26 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
PubChem CID61392983
Molecular FormulaC11H16F3N3O
Molecular Weight263.26 g/mol
Exact Mass263.12
IUPAC Name1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
SMILESNC1(c2nc(CC(F)(F)F)no2)CCCCCC1
InChIInChI=1S/C11H16F3N3O/c12-11(13,14)7-8-16-9(18-17-8)10(15)5-3-1-2-4-6-10/h1-7,15H2
InChIKeyUABMMDGRUXDEFV-UHFFFAOYSA-N
XLogP2.68
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The IUPAC name of 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine (CID 61392983) is 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The canonical SMILES for 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine is NC1(c2nc(CC(F)(F)F)no2)CCCCCC1.
What is the InChIKey of 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The InChIKey is UABMMDGRUXDEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O/c12-11(13,14)7-8-16-9(18-17-8)10(15)5-3-1-2-4-6-10/h1-7,15H2.
What are the key properties of 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine has a molecular weight of 263.26 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine is sourced from PubChem (CID 61392983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).