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

C12H18F3N3O — CID 82007809

IUPACN-ethyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
SMILESCCNC1CCCCCC1c1nc(C(F)(F)F)no1
InChIInChI=1S/C12H18F3N3O/c1-2-16-9-7-5-3-4-6-8(9)10-17-11(18-19-10)12(13,14)15/h8-9,16H,2-7H2,1H3
InChIKeyHXMOPFFNEFAUDJ-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.11
Rot. Bonds3

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

N-ethyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine (PubChem CID 82007809) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is N-ethyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
PubChem CID82007809
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC NameN-ethyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
SMILESCCNC1CCCCCC1c1nc(C(F)(F)F)no1
InChIInChI=1S/C12H18F3N3O/c1-2-16-9-7-5-3-4-6-8(9)10-17-11(18-19-10)12(13,14)15/h8-9,16H,2-7H2,1H3
InChIKeyHXMOPFFNEFAUDJ-UHFFFAOYSA-N
XLogP3.11
TPSA50.95 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 ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-ethyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The IUPAC name of N-ethyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine (CID 82007809) is N-ethyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine.
What is the SMILES notation for N-ethyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The canonical SMILES for N-ethyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine is CCNC1CCCCCC1c1nc(C(F)(F)F)no1.
What is the InChIKey of N-ethyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The InChIKey is HXMOPFFNEFAUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-2-16-9-7-5-3-4-6-8(9)10-17-11(18-19-10)12(13,14)15/h8-9,16H,2-7H2,1H3.
What are the key properties of N-ethyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
N-ethyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine has a molecular weight of 277.29 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine is sourced from PubChem (CID 82007809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).