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

C14H22F3N3O — CID 79959534

IUPACN-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
SMILESCCNC1CCCCCC1c1nc(CCC(F)(F)F)no1
InChIInChI=1S/C14H22F3N3O/c1-2-18-11-7-5-3-4-6-10(11)13-19-12(20-21-13)8-9-14(15,16)17/h10-11,18H,2-9H2,1H3
InChIKeyPLUFPPMGJYXBAF-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.59
Rot. Bonds5

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

N-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine (PubChem CID 79959534) has the molecular formula C14H22F3N3O and a molecular weight of 305.34 g/mol. Its IUPAC name is N-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
PubChem CID79959534
Molecular FormulaC14H22F3N3O
Molecular Weight305.34 g/mol
Exact Mass305.17
IUPAC NameN-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
SMILESCCNC1CCCCCC1c1nc(CCC(F)(F)F)no1
InChIInChI=1S/C14H22F3N3O/c1-2-18-11-7-5-3-4-6-10(11)13-19-12(20-21-13)8-9-14(15,16)17/h10-11,18H,2-9H2,1H3
InChIKeyPLUFPPMGJYXBAF-UHFFFAOYSA-N
XLogP3.59
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-ethyl-2-[3-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The IUPAC name of N-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine (CID 79959534) is N-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine.
What is the SMILES notation for N-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The canonical SMILES for N-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine is CCNC1CCCCCC1c1nc(CCC(F)(F)F)no1.
What is the InChIKey of N-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
The InChIKey is PLUFPPMGJYXBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O/c1-2-18-11-7-5-3-4-6-10(11)13-19-12(20-21-13)8-9-14(15,16)17/h10-11,18H,2-9H2,1H3.
What are the key properties of N-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine?
N-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine has a molecular weight of 305.34 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine is sourced from PubChem (CID 79959534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).