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

C13H21F2N3O2 — CID 103211741

IUPAC1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-methylcyclohexan-1-amine
SMILESCC1CCC(N)(c2noc(CCOCC(F)F)n2)CC1
InChIInChI=1S/C13H21F2N3O2/c1-9-2-5-13(16,6-3-9)12-17-11(20-18-12)4-7-19-8-10(14)15/h9-10H,2-8,16H2,1H3
InChIKeyDMYYWURXANQOBO-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.26
Rot. Bonds6

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

1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-methylcyclohexan-1-amine (PubChem CID 103211741) has the molecular formula C13H21F2N3O2 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-methylcyclohexan-1-amine.

Molecular Properties

Compound Name1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-methylcyclohexan-1-amine
PubChem CID103211741
Molecular FormulaC13H21F2N3O2
Molecular Weight289.33 g/mol
Exact Mass289.16
IUPAC Name1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-methylcyclohexan-1-amine
SMILESCC1CCC(N)(c2noc(CCOCC(F)F)n2)CC1
InChIInChI=1S/C13H21F2N3O2/c1-9-2-5-13(16,6-3-9)12-17-11(20-18-12)4-7-19-8-10(14)15/h9-10H,2-8,16H2,1H3
InChIKeyDMYYWURXANQOBO-UHFFFAOYSA-N
XLogP2.26
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-methylcyclohexan-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

Related Compounds

4-methyl-1-[5-(3-methylbutyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61353317
1-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-4-methylcyclohexan-1-amine
CID 61353321
4-methyl-1-(5-octyl-1,2,4-oxadiazol-3-yl)cyclohexan-1-amine
CID 65426791
1-(5-hexyl-1,2,4-oxadiazol-3-yl)-4-methylcyclohexan-1-amine
CID 114753771
1-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-4-methylcyclohexan-1-amine
CID 61351527
1-[5-[2-(furan-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-4-methylcyclohexan-1-amine
CID 61353316
2-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 103211755
1-[5-[(3-ethoxycyclobutyl)methyl]-1,2,4-oxadiazol-3-yl]-4-methylcyclohexan-1-amine
CID 103166227
3-bromo-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103211790
1-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-methylcyclohexan-1-amine
CID 61353118
2-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 103211768
1-[5-[2-(5-methyloxolan-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120861670

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-methylcyclohexan-1-amine?
The IUPAC name of 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-methylcyclohexan-1-amine (CID 103211741) is 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-methylcyclohexan-1-amine.
What is the SMILES notation for 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-methylcyclohexan-1-amine?
The canonical SMILES for 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-methylcyclohexan-1-amine is CC1CCC(N)(c2noc(CCOCC(F)F)n2)CC1.
What is the InChIKey of 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-methylcyclohexan-1-amine?
The InChIKey is DMYYWURXANQOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N3O2/c1-9-2-5-13(16,6-3-9)12-17-11(20-18-12)4-7-19-8-10(14)15/h9-10H,2-8,16H2,1H3.
What are the key properties of 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-methylcyclohexan-1-amine?
1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-methylcyclohexan-1-amine has a molecular weight of 289.33 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-methylcyclohexan-1-amine is sourced from PubChem (CID 103211741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).