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

C9H14F3N3O — CID 61325059

IUPAC3-[5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
SMILESCCC(N)(CC)c1noc(CC(F)(F)F)n1
InChIInChI=1S/C9H14F3N3O/c1-3-8(13,4-2)7-14-6(16-15-7)5-9(10,11)12/h3-5,13H2,1-2H3
InChIKeyOLDMEAKYIKUCNI-UHFFFAOYSA-N
MW237.22 g/mol
LogP2.15
Rot. Bonds4

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

3-[5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine (PubChem CID 61325059) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is 3-[5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine.

Molecular Properties

Compound Name3-[5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
PubChem CID61325059
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC Name3-[5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
SMILESCCC(N)(CC)c1noc(CC(F)(F)F)n1
InChIInChI=1S/C9H14F3N3O/c1-3-8(13,4-2)7-14-6(16-15-7)5-9(10,11)12/h3-5,13H2,1-2H3
InChIKeyOLDMEAKYIKUCNI-UHFFFAOYSA-N
XLogP2.15
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine?
The IUPAC name of 3-[5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine (CID 61325059) is 3-[5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine.
What is the SMILES notation for 3-[5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine?
The canonical SMILES for 3-[5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine is CCC(N)(CC)c1noc(CC(F)(F)F)n1.
What is the InChIKey of 3-[5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine?
The InChIKey is OLDMEAKYIKUCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c1-3-8(13,4-2)7-14-6(16-15-7)5-9(10,11)12/h3-5,13H2,1-2H3.
What are the key properties of 3-[5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine?
3-[5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine has a molecular weight of 237.22 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine is sourced from PubChem (CID 61325059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).