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

C13H21F2N3O2 — CID 103146227

IUPAC1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
SMILESNC1(Cc2nc(CCOCC(F)F)no2)CCCCC1
InChIInChI=1S/C13H21F2N3O2/c14-10(15)9-19-7-4-11-17-12(20-18-11)8-13(16)5-2-1-3-6-13/h10H,1-9,16H2
InChIKeyPGJAFXHAQNBDLJ-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.10
Rot. Bonds7

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

1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine (PubChem CID 103146227) has the molecular formula C13H21F2N3O2 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
PubChem CID103146227
Molecular FormulaC13H21F2N3O2
Molecular Weight289.33 g/mol
Exact Mass289.16
IUPAC Name1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
SMILESNC1(Cc2nc(CCOCC(F)F)no2)CCCCC1
InChIInChI=1S/C13H21F2N3O2/c14-10(15)9-19-7-4-11-17-12(20-18-11)8-13(16)5-2-1-3-6-13/h10H,1-9,16H2
InChIKeyPGJAFXHAQNBDLJ-UHFFFAOYSA-N
XLogP2.10
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.10
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

1-[3-[[(2R)-oxolan-2-yl]methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 93675388
5-(2-cyclohexylethyl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97436910
N-methyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 55202623
1-[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 61392973
2-[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 63350282
N-ethyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 63350500
N-propyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 63350501
1-[[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 64673217
1-[[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-amine
CID 64673218
N-methyl-1-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 65243267
1-[[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 79846373
1-[[3-(3,3,3-Trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 79952702

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine?
The IUPAC name of 1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine (CID 103146227) is 1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine.
What is the SMILES notation for 1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine?
The canonical SMILES for 1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine is NC1(Cc2nc(CCOCC(F)F)no2)CCCCC1.
What is the InChIKey of 1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine?
The InChIKey is PGJAFXHAQNBDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N3O2/c14-10(15)9-19-7-4-11-17-12(20-18-11)8-13(16)5-2-1-3-6-13/h10H,1-9,16H2.
What are the key properties of 1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine?
1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine has a molecular weight of 289.33 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine is sourced from PubChem (CID 103146227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).