1-(2-aminoethoxy)-6,6,6-trifluorohexan-2-one

C8H14F3NO2 — CID 116591000

IUPAC1-(2-aminoethoxy)-6,6,6-trifluorohexan-2-one
SMILESNCCOCC(=O)CCCC(F)(F)F
InChIInChI=1S/C8H14F3NO2/c9-8(10,11)3-1-2-7(13)6-14-5-4-12/h1-6,12H2
InChIKeyWLLFVPHGNXEWMN-UHFFFAOYSA-N
MW213.20 g/mol
LogP1.26
Rot. Bonds7

About 1-(2-aminoethoxy)-6,6,6-trifluorohexan-2-one

1-(2-aminoethoxy)-6,6,6-trifluorohexan-2-one (PubChem CID 116591000) has the molecular formula C8H14F3NO2 and a molecular weight of 213.20 g/mol. Its IUPAC name is 1-(2-aminoethoxy)-6,6,6-trifluorohexan-2-one.

Molecular Properties

Compound Name1-(2-aminoethoxy)-6,6,6-trifluorohexan-2-one
PubChem CID116591000
Molecular FormulaC8H14F3NO2
Molecular Weight213.20 g/mol
Exact Mass213.10
IUPAC Name1-(2-aminoethoxy)-6,6,6-trifluorohexan-2-one
SMILESNCCOCC(=O)CCCC(F)(F)F
InChIInChI=1S/C8H14F3NO2/c9-8(10,11)3-1-2-7(13)6-14-5-4-12/h1-6,12H2
InChIKeyWLLFVPHGNXEWMN-UHFFFAOYSA-N
XLogP1.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.26
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-(2-aminoethoxy)-6,6,6-trifluorohexan-2-one?
The IUPAC name of 1-(2-aminoethoxy)-6,6,6-trifluorohexan-2-one (CID 116591000) is 1-(2-aminoethoxy)-6,6,6-trifluorohexan-2-one.
What is the SMILES notation for 1-(2-aminoethoxy)-6,6,6-trifluorohexan-2-one?
The canonical SMILES for 1-(2-aminoethoxy)-6,6,6-trifluorohexan-2-one is NCCOCC(=O)CCCC(F)(F)F.
What is the InChIKey of 1-(2-aminoethoxy)-6,6,6-trifluorohexan-2-one?
The InChIKey is WLLFVPHGNXEWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2/c9-8(10,11)3-1-2-7(13)6-14-5-4-12/h1-6,12H2.
What are the key properties of 1-(2-aminoethoxy)-6,6,6-trifluorohexan-2-one?
1-(2-aminoethoxy)-6,6,6-trifluorohexan-2-one has a molecular weight of 213.20 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethoxy)-6,6,6-trifluorohexan-2-one is sourced from PubChem (CID 116591000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).