6-(oxan-4-yl)-1-(2,2,2-trifluoroethylamino)hexan-2-one

C13H22F3NO2 — CID 114193596

IUPAC6-(oxan-4-yl)-1-(2,2,2-trifluoroethylamino)hexan-2-one
SMILESO=C(CCCCC1CCOCC1)CNCC(F)(F)F
InChIInChI=1S/C13H22F3NO2/c14-13(15,16)10-17-9-12(18)4-2-1-3-11-5-7-19-8-6-11/h11,17H,1-10H2
InChIKeyQTNFNHBVIQKGHD-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.69
Rot. Bonds8

About 6-(oxan-4-yl)-1-(2,2,2-trifluoroethylamino)hexan-2-one

6-(oxan-4-yl)-1-(2,2,2-trifluoroethylamino)hexan-2-one (PubChem CID 114193596) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 6-(oxan-4-yl)-1-(2,2,2-trifluoroethylamino)hexan-2-one.

Molecular Properties

Compound Name6-(oxan-4-yl)-1-(2,2,2-trifluoroethylamino)hexan-2-one
PubChem CID114193596
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name6-(oxan-4-yl)-1-(2,2,2-trifluoroethylamino)hexan-2-one
SMILESO=C(CCCCC1CCOCC1)CNCC(F)(F)F
InChIInChI=1S/C13H22F3NO2/c14-13(15,16)10-17-9-12(18)4-2-1-3-11-5-7-19-8-6-11/h11,17H,1-10H2
InChIKeyQTNFNHBVIQKGHD-UHFFFAOYSA-N
XLogP2.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.69
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 6-(oxan-4-yl)-1-(2,2,2-trifluoroethylamino)hexan-2-one?
The IUPAC name of 6-(oxan-4-yl)-1-(2,2,2-trifluoroethylamino)hexan-2-one (CID 114193596) is 6-(oxan-4-yl)-1-(2,2,2-trifluoroethylamino)hexan-2-one.
What is the SMILES notation for 6-(oxan-4-yl)-1-(2,2,2-trifluoroethylamino)hexan-2-one?
The canonical SMILES for 6-(oxan-4-yl)-1-(2,2,2-trifluoroethylamino)hexan-2-one is O=C(CCCCC1CCOCC1)CNCC(F)(F)F.
What is the InChIKey of 6-(oxan-4-yl)-1-(2,2,2-trifluoroethylamino)hexan-2-one?
The InChIKey is QTNFNHBVIQKGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c14-13(15,16)10-17-9-12(18)4-2-1-3-11-5-7-19-8-6-11/h11,17H,1-10H2.
What are the key properties of 6-(oxan-4-yl)-1-(2,2,2-trifluoroethylamino)hexan-2-one?
6-(oxan-4-yl)-1-(2,2,2-trifluoroethylamino)hexan-2-one has a molecular weight of 281.32 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxan-4-yl)-1-(2,2,2-trifluoroethylamino)hexan-2-one is sourced from PubChem (CID 114193596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).