1-(4-aminooxan-4-yl)-2-(trifluoromethyl)prop-2-en-1-one

C9H12F3NO2 — CID 130565018

IUPAC1-(4-aminooxan-4-yl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)C1(N)CCOCC1)C(F)(F)F
InChIInChI=1S/C9H12F3NO2/c1-6(9(10,11)12)7(14)8(13)2-4-15-5-3-8/h1-5,13H2
InChIKeySDDDCBHAASHOSI-UHFFFAOYSA-N
MW223.19 g/mol
LogP1.18
Rot. Bonds2

About 1-(4-aminooxan-4-yl)-2-(trifluoromethyl)prop-2-en-1-one

1-(4-aminooxan-4-yl)-2-(trifluoromethyl)prop-2-en-1-one (PubChem CID 130565018) has the molecular formula C9H12F3NO2 and a molecular weight of 223.19 g/mol. Its IUPAC name is 1-(4-aminooxan-4-yl)-2-(trifluoromethyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-aminooxan-4-yl)-2-(trifluoromethyl)prop-2-en-1-one
PubChem CID130565018
Molecular FormulaC9H12F3NO2
Molecular Weight223.19 g/mol
Exact Mass223.08
IUPAC Name1-(4-aminooxan-4-yl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)C1(N)CCOCC1)C(F)(F)F
InChIInChI=1S/C9H12F3NO2/c1-6(9(10,11)12)7(14)8(13)2-4-15-5-3-8/h1-5,13H2
InChIKeySDDDCBHAASHOSI-UHFFFAOYSA-N
XLogP1.18
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminooxan-4-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The IUPAC name of 1-(4-aminooxan-4-yl)-2-(trifluoromethyl)prop-2-en-1-one (CID 130565018) is 1-(4-aminooxan-4-yl)-2-(trifluoromethyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-aminooxan-4-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-aminooxan-4-yl)-2-(trifluoromethyl)prop-2-en-1-one is C=C(C(=O)C1(N)CCOCC1)C(F)(F)F.
What is the InChIKey of 1-(4-aminooxan-4-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The InChIKey is SDDDCBHAASHOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO2/c1-6(9(10,11)12)7(14)8(13)2-4-15-5-3-8/h1-5,13H2.
What are the key properties of 1-(4-aminooxan-4-yl)-2-(trifluoromethyl)prop-2-en-1-one?
1-(4-aminooxan-4-yl)-2-(trifluoromethyl)prop-2-en-1-one has a molecular weight of 223.19 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminooxan-4-yl)-2-(trifluoromethyl)prop-2-en-1-one is sourced from PubChem (CID 130565018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).