2,3-dimethyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine

C12H19F4N3O2 — CID 103472892

IUPAC2,3-dimethyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCC(C)(N)C(C)(C)c1nc(COCC(F)(F)C(F)F)no1
InChIInChI=1S/C12H19F4N3O2/c1-10(2,11(3,4)17)9-18-7(19-21-9)5-20-6-12(15,16)8(13)14/h8H,5-6,17H2,1-4H3
InChIKeyATJWMBQIOHLQBJ-UHFFFAOYSA-N
MW313.30 g/mol
LogP2.50
Rot. Bonds7

About 2,3-dimethyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine

2,3-dimethyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 103472892) has the molecular formula C12H19F4N3O2 and a molecular weight of 313.30 g/mol. Its IUPAC name is 2,3-dimethyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name2,3-dimethyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID103472892
Molecular FormulaC12H19F4N3O2
Molecular Weight313.30 g/mol
Exact Mass313.14
IUPAC Name2,3-dimethyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCC(C)(N)C(C)(C)c1nc(COCC(F)(F)C(F)F)no1
InChIInChI=1S/C12H19F4N3O2/c1-10(2,11(3,4)17)9-18-7(19-21-9)5-20-6-12(15,16)8(13)14/h8H,5-6,17H2,1-4H3
InChIKeyATJWMBQIOHLQBJ-UHFFFAOYSA-N
XLogP2.50
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 2,3-dimethyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 103472892) is 2,3-dimethyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 2,3-dimethyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 2,3-dimethyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is CC(C)(N)C(C)(C)c1nc(COCC(F)(F)C(F)F)no1.
What is the InChIKey of 2,3-dimethyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is ATJWMBQIOHLQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F4N3O2/c1-10(2,11(3,4)17)9-18-7(19-21-9)5-20-6-12(15,16)8(13)14/h8H,5-6,17H2,1-4H3.
What are the key properties of 2,3-dimethyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
2,3-dimethyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 313.30 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 103472892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).