1-(oxolan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one

C8H9F3O2 — CID 130564726

IUPAC1-(oxolan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)C1CCOC1)C(F)(F)F
InChIInChI=1S/C8H9F3O2/c1-5(8(9,10)11)7(12)6-2-3-13-4-6/h6H,1-4H2
InChIKeyKWIOGZBGNVOYQI-UHFFFAOYSA-N
MW194.15 g/mol
LogP1.71
Rot. Bonds2

About 1-(oxolan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one

1-(oxolan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one (PubChem CID 130564726) has the molecular formula C8H9F3O2 and a molecular weight of 194.15 g/mol. Its IUPAC name is 1-(oxolan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(oxolan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
PubChem CID130564726
Molecular FormulaC8H9F3O2
Molecular Weight194.15 g/mol
Exact Mass194.06
IUPAC Name1-(oxolan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)C1CCOC1)C(F)(F)F
InChIInChI=1S/C8H9F3O2/c1-5(8(9,10)11)7(12)6-2-3-13-4-6/h6H,1-4H2
InChIKeyKWIOGZBGNVOYQI-UHFFFAOYSA-N
XLogP1.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(Oxan-4-yl)-2-(trifluoromethyl)prop-2-en-1-one
CID 130564727
1-(2-Methyloxolan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one
CID 130565072
2-Methyl-1-(oxolan-3-yl)prop-2-en-1-one
CID 79190486
2-Methyl-1-(2-methyloxolan-3-yl)prop-2-en-1-one
CID 115781019

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The IUPAC name of 1-(oxolan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one (CID 130564726) is 1-(oxolan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one.
What is the SMILES notation for 1-(oxolan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The canonical SMILES for 1-(oxolan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one is C=C(C(=O)C1CCOC1)C(F)(F)F.
What is the InChIKey of 1-(oxolan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The InChIKey is KWIOGZBGNVOYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O2/c1-5(8(9,10)11)7(12)6-2-3-13-4-6/h6H,1-4H2.
What are the key properties of 1-(oxolan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one?
1-(oxolan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one has a molecular weight of 194.15 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-3-yl)-2-(trifluoromethyl)prop-2-en-1-one is sourced from PubChem (CID 130564726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).