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

C12H18F3N3O — CID 79952700

IUPAC1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
SMILESNC1(c2nc(CCC(F)(F)F)no2)CCCCCC1
InChIInChI=1S/C12H18F3N3O/c13-12(14,15)8-5-9-17-10(19-18-9)11(16)6-3-1-2-4-7-11/h1-8,16H2
InChIKeyINTKSZPHUBCKQJ-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.07
Rot. Bonds3

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

1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine (PubChem CID 79952700) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is 1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine.

Molecular Properties

Compound Name1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
PubChem CID79952700
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
SMILESNC1(c2nc(CCC(F)(F)F)no2)CCCCCC1
InChIInChI=1S/C12H18F3N3O/c13-12(14,15)8-5-9-17-10(19-18-9)11(16)6-3-1-2-4-7-11/h1-8,16H2
InChIKeyINTKSZPHUBCKQJ-UHFFFAOYSA-N
XLogP3.07
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The IUPAC name of 1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine (CID 79952700) is 1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine.
What is the SMILES notation for 1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The canonical SMILES for 1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine is NC1(c2nc(CCC(F)(F)F)no2)CCCCCC1.
What is the InChIKey of 1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The InChIKey is INTKSZPHUBCKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c13-12(14,15)8-5-9-17-10(19-18-9)11(16)6-3-1-2-4-7-11/h1-8,16H2.
What are the key properties of 1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine has a molecular weight of 277.29 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine is sourced from PubChem (CID 79952700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).