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

C11H17F4N3O2 — CID 103473101

IUPAC2-[[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
SMILESCCC(CN)Cc1nc(COCC(F)(F)C(F)F)no1
InChIInChI=1S/C11H17F4N3O2/c1-2-7(4-16)3-9-17-8(18-20-9)5-19-6-11(14,15)10(12)13/h7,10H,2-6,16H2,1H3
InChIKeyZBVLGTLHIPTCMK-UHFFFAOYSA-N
MW299.27 g/mol
LogP2.01
Rot. Bonds9

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

2-[[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine (PubChem CID 103473101) has the molecular formula C11H17F4N3O2 and a molecular weight of 299.27 g/mol. Its IUPAC name is 2-[[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine.

Molecular Properties

Compound Name2-[[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
PubChem CID103473101
Molecular FormulaC11H17F4N3O2
Molecular Weight299.27 g/mol
Exact Mass299.13
IUPAC Name2-[[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
SMILESCCC(CN)Cc1nc(COCC(F)(F)C(F)F)no1
InChIInChI=1S/C11H17F4N3O2/c1-2-7(4-16)3-9-17-8(18-20-9)5-19-6-11(14,15)10(12)13/h7,10H,2-6,16H2,1H3
InChIKeyZBVLGTLHIPTCMK-UHFFFAOYSA-N
XLogP2.01
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine with MolForge

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Related Compounds

2-methyl-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 103472963
3-methyl-1-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 103473064
N-[[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 103473078
2-methyl-N-[2-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 103472897
2-methyl-3-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104880602
5-[(3-methylazetidin-3-yl)oxymethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole
CID 103473115
4-[[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine
CID 103472885
[1-[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]methanamine
CID 103473159
2-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072858
N-propyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 103476838
N-ethyl-3,3-dimethyl-1-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 103476847
N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 104880637

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The IUPAC name of 2-[[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine (CID 103473101) is 2-[[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine.
What is the SMILES notation for 2-[[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The canonical SMILES for 2-[[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine is CCC(CN)Cc1nc(COCC(F)(F)C(F)F)no1.
What is the InChIKey of 2-[[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The InChIKey is ZBVLGTLHIPTCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F4N3O2/c1-2-7(4-16)3-9-17-8(18-20-9)5-19-6-11(14,15)10(12)13/h7,10H,2-6,16H2,1H3.
What are the key properties of 2-[[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
2-[[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine has a molecular weight of 299.27 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine is sourced from PubChem (CID 103473101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).