3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine

C12H18F3N3O2 — CID 103145892

IUPAC3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESNC1CCCC(c2nc(CCOCC(F)(F)F)no2)C1
InChIInChI=1S/C12H18F3N3O2/c13-12(14,15)7-19-5-4-10-17-11(20-18-10)8-2-1-3-9(16)6-8/h8-9H,1-7,16H2
InChIKeyGUGCDTYMBMFFFP-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.18
Rot. Bonds5

About 3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine

3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (PubChem CID 103145892) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is 3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
PubChem CID103145892
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Name3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESNC1CCCC(c2nc(CCOCC(F)(F)F)no2)C1
InChIInChI=1S/C12H18F3N3O2/c13-12(14,15)7-19-5-4-10-17-11(20-18-10)8-2-1-3-9(16)6-8/h8-9H,1-7,16H2
InChIKeyGUGCDTYMBMFFFP-UHFFFAOYSA-N
XLogP2.18
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 103146144
3-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106814652
2-[5-(3-aminocyclohexyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104826978
4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 103150917
3-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 65134666
3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-amine
CID 63043501
cis-(1S,3R)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclopentan-1-amine
CID 106323160
3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-amine
CID 64981970
3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]morpholine
CID 103146078
5-[(3R)-piperidin-3-yl]-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 103472776
cis-(1S,3R)-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323538
2,3-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 103146017

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The IUPAC name of 3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (CID 103145892) is 3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.
What is the SMILES notation for 3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The canonical SMILES for 3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is NC1CCCC(c2nc(CCOCC(F)(F)F)no2)C1.
What is the InChIKey of 3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The InChIKey is GUGCDTYMBMFFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c13-12(14,15)7-19-5-4-10-17-11(20-18-10)8-2-1-3-9(16)6-8/h8-9H,1-7,16H2.
What are the key properties of 3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine has a molecular weight of 293.29 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is sourced from PubChem (CID 103145892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).