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

C12H21F2N3O2 — CID 103151066

IUPAC2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine
SMILESCCC(NC)C(C)c1nc(CCOCC(F)F)no1
InChIInChI=1S/C12H21F2N3O2/c1-4-9(15-3)8(2)12-16-11(17-19-12)5-6-18-7-10(13)14/h8-10,15H,4-7H2,1-3H3
InChIKeyXDCDKDSGBNPUSE-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.00
Rot. Bonds9

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

2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine (PubChem CID 103151066) has the molecular formula C12H21F2N3O2 and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine.

Molecular Properties

Compound Name2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine
PubChem CID103151066
Molecular FormulaC12H21F2N3O2
Molecular Weight277.31 g/mol
Exact Mass277.16
IUPAC Name2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine
SMILESCCC(NC)C(C)c1nc(CCOCC(F)F)no1
InChIInChI=1S/C12H21F2N3O2/c1-4-9(15-3)8(2)12-16-11(17-19-12)5-6-18-7-10(13)14/h8-10,15H,4-7H2,1-3H3
InChIKeyXDCDKDSGBNPUSE-UHFFFAOYSA-N
XLogP2.00
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.00
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

N-methyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 103151022
2-(3-butyl-1,2,4-oxadiazol-5-yl)-N-methylpentan-3-amine
CID 79412396
5-(diethoxymethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103150936
3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-propylpentan-2-amine
CID 103151073
2-[3-(3,3-dimethylbutyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine
CID 114212156
3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 103150940
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methylpentan-3-amine
CID 55221452
2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 103146315
4-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 103151056
N-methyl-2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 63561258
5-[chloro(phenyl)methyl]-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103145864
N-methyl-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 63559720

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine?
The IUPAC name of 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine (CID 103151066) is 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine.
What is the SMILES notation for 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine?
The canonical SMILES for 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine is CCC(NC)C(C)c1nc(CCOCC(F)F)no1.
What is the InChIKey of 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine?
The InChIKey is XDCDKDSGBNPUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N3O2/c1-4-9(15-3)8(2)12-16-11(17-19-12)5-6-18-7-10(13)14/h8-10,15H,4-7H2,1-3H3.
What are the key properties of 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine?
2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine has a molecular weight of 277.31 g/mol, XLogP of 2.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-3-amine is sourced from PubChem (CID 103151066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).