1-(5-methylfuran-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine

C13H20F3NO2 — CID 82789393

IUPAC1-(5-methylfuran-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine
SMILESCCC(N)C(OCCCC(F)(F)F)c1ccc(C)o1
InChIInChI=1S/C13H20F3NO2/c1-3-10(17)12(11-6-5-9(2)19-11)18-8-4-7-13(14,15)16/h5-6,10,12H,3-4,7-8,17H2,1-2H3
InChIKeyUZOJTQIGLVEGEO-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.73
Rot. Bonds7

About 1-(5-methylfuran-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine

1-(5-methylfuran-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine (PubChem CID 82789393) has the molecular formula C13H20F3NO2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-(5-methylfuran-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine.

Molecular Properties

Compound Name1-(5-methylfuran-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine
PubChem CID82789393
Molecular FormulaC13H20F3NO2
Molecular Weight279.30 g/mol
Exact Mass279.14
IUPAC Name1-(5-methylfuran-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine
SMILESCCC(N)C(OCCCC(F)(F)F)c1ccc(C)o1
InChIInChI=1S/C13H20F3NO2/c1-3-10(17)12(11-6-5-9(2)19-11)18-8-4-7-13(14,15)16/h5-6,10,12H,3-4,7-8,17H2,1-2H3
InChIKeyUZOJTQIGLVEGEO-UHFFFAOYSA-N
XLogP3.73
TPSA48.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylfuran-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine?
The IUPAC name of 1-(5-methylfuran-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine (CID 82789393) is 1-(5-methylfuran-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine.
What is the SMILES notation for 1-(5-methylfuran-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine?
The canonical SMILES for 1-(5-methylfuran-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine is CCC(N)C(OCCCC(F)(F)F)c1ccc(C)o1.
What is the InChIKey of 1-(5-methylfuran-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine?
The InChIKey is UZOJTQIGLVEGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO2/c1-3-10(17)12(11-6-5-9(2)19-11)18-8-4-7-13(14,15)16/h5-6,10,12H,3-4,7-8,17H2,1-2H3.
What are the key properties of 1-(5-methylfuran-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine?
1-(5-methylfuran-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine has a molecular weight of 279.30 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylfuran-2-yl)-1-(4,4,4-trifluorobutoxy)butan-2-amine is sourced from PubChem (CID 82789393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).