3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine

C6H9F2N3O — CID 104632648

IUPAC3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESNCCCc1noc(C(F)F)n1
InChIInChI=1S/C6H9F2N3O/c7-5(8)6-10-4(11-12-6)2-1-3-9/h5H,1-3,9H2
InChIKeySNMXPQLRBURLKE-UHFFFAOYSA-N
MW177.15 g/mol
LogP0.90
Rot. Bonds4

About 3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine

3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (PubChem CID 104632648) has the molecular formula C6H9F2N3O and a molecular weight of 177.15 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
PubChem CID104632648
Molecular FormulaC6H9F2N3O
Molecular Weight177.15 g/mol
Exact Mass177.07
IUPAC Name3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESNCCCc1noc(C(F)F)n1
InChIInChI=1S/C6H9F2N3O/c7-5(8)6-10-4(11-12-6)2-1-3-9/h5H,1-3,9H2
InChIKeySNMXPQLRBURLKE-UHFFFAOYSA-N
XLogP0.90
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.15
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-Methyl-1,2,4-oxadiazol-5-yl)propan-1-amine hydrochloride
CID 50988191
4-[5-(Trifluoromethyl)-1,2,4-oxadiazol-3-YL]piperidine
CID 55181625
2-(3-Methyl-1,2,4-oxadiazol-5-yl)ethan-1-amine hydrochloride
CID 46736056
(5-Ethyl-1,2,4-oxadiazol-3-yl)methanamine
CID 17604983
2-(5-(Propan-2-yl)-1,2,4-oxadiazol-3-yl)ethan-1-amine
CID 17604997
(5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl)methanamine hydrochloride
CID 66686733
[3-(Trifluoromethyl)-1,2,4-oxadiazol-5-yl]methanamine hydrochloride
CID 66687518
1-(5-Methyl-1,2,4-oxadiazol-3-yl)ethan-1-amine hydrochloride
CID 68733692
2-(5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl)ethanamine hydrochloride
CID 68756006
2-(5-Methyl-1,2,4-oxadiazol-3-yl)ethanamine
CID 12551357
2-(5-Tert-butyl-1,2,4-oxadiazol-3-yl)ethanamine
CID 17604994
(5-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-3-yl)methanamine hydrochloride
CID 71756663

Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The IUPAC name of 3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (CID 104632648) is 3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.
What is the SMILES notation for 3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The canonical SMILES for 3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is NCCCc1noc(C(F)F)n1.
What is the InChIKey of 3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The InChIKey is SNMXPQLRBURLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N3O/c7-5(8)6-10-4(11-12-6)2-1-3-9/h5H,1-3,9H2.
What are the key properties of 3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine has a molecular weight of 177.15 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is sourced from PubChem (CID 104632648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).