N-propyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine

C13H20F3N3O — CID 82008652

IUPACN-propyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
SMILESCCCNC1CCCCCC1c1nc(C(F)(F)F)no1
InChIInChI=1S/C13H20F3N3O/c1-2-8-17-10-7-5-3-4-6-9(10)11-18-12(19-20-11)13(14,15)16/h9-10,17H,2-8H2,1H3
InChIKeyLUEHIIWCDZIDTP-UHFFFAOYSA-N
MW291.32 g/mol
LogP3.50
Rot. Bonds4

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

N-propyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine (PubChem CID 82008652) has the molecular formula C13H20F3N3O and a molecular weight of 291.32 g/mol. Its IUPAC name is N-propyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine.

Molecular Properties

Compound NameN-propyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
PubChem CID82008652
Molecular FormulaC13H20F3N3O
Molecular Weight291.32 g/mol
Exact Mass291.16
IUPAC NameN-propyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
SMILESCCCNC1CCCCCC1c1nc(C(F)(F)F)no1
InChIInChI=1S/C13H20F3N3O/c1-2-8-17-10-7-5-3-4-6-9(10)11-18-12(19-20-11)13(14,15)16/h9-10,17H,2-8H2,1H3
InChIKeyLUEHIIWCDZIDTP-UHFFFAOYSA-N
XLogP3.50
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-propyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The IUPAC name of N-propyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine (CID 82008652) is N-propyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine.
What is the SMILES notation for N-propyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The canonical SMILES for N-propyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine is CCCNC1CCCCCC1c1nc(C(F)(F)F)no1.
What is the InChIKey of N-propyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The InChIKey is LUEHIIWCDZIDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O/c1-2-8-17-10-7-5-3-4-6-9(10)11-18-12(19-20-11)13(14,15)16/h9-10,17H,2-8H2,1H3.
What are the key properties of N-propyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
N-propyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine has a molecular weight of 291.32 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine is sourced from PubChem (CID 82008652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).