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

C9H11F3O2 — CID 130565091

IUPAC1-(3-methyloxolan-2-yl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)C1OCCC1C)C(F)(F)F
InChIInChI=1S/C9H11F3O2/c1-5-3-4-14-8(5)7(13)6(2)9(10,11)12/h5,8H,2-4H2,1H3
InChIKeyWYFLQERMMIVQDD-UHFFFAOYSA-N
MW208.18 g/mol
LogP2.10
Rot. Bonds2

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

1-(3-methyloxolan-2-yl)-2-(trifluoromethyl)prop-2-en-1-one (PubChem CID 130565091) has the molecular formula C9H11F3O2 and a molecular weight of 208.18 g/mol. Its IUPAC name is 1-(3-methyloxolan-2-yl)-2-(trifluoromethyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-methyloxolan-2-yl)-2-(trifluoromethyl)prop-2-en-1-one
PubChem CID130565091
Molecular FormulaC9H11F3O2
Molecular Weight208.18 g/mol
Exact Mass208.07
IUPAC Name1-(3-methyloxolan-2-yl)-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)C1OCCC1C)C(F)(F)F
InChIInChI=1S/C9H11F3O2/c1-5-3-4-14-8(5)7(13)6(2)9(10,11)12/h5,8H,2-4H2,1H3
InChIKeyWYFLQERMMIVQDD-UHFFFAOYSA-N
XLogP2.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 52.10
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-[(2R,3R)-3-methyloxolan-2-yl]prop-2-en-1-one
CID 166096101
1-[(2R,3R)-3-ethyloxolan-2-yl]prop-2-en-1-one
CID 175638910
2-Methyl-1-(2-methyloxolan-2-yl)prop-2-en-1-one
CID 80166208
1-(3-Methyloxolan-2-yl)prop-2-en-1-one
CID 114982345
2-Methyl-1-(3-methyloxolan-2-yl)prop-2-en-1-one
CID 115780899

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyloxolan-2-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The IUPAC name of 1-(3-methyloxolan-2-yl)-2-(trifluoromethyl)prop-2-en-1-one (CID 130565091) is 1-(3-methyloxolan-2-yl)-2-(trifluoromethyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-methyloxolan-2-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The canonical SMILES for 1-(3-methyloxolan-2-yl)-2-(trifluoromethyl)prop-2-en-1-one is C=C(C(=O)C1OCCC1C)C(F)(F)F.
What is the InChIKey of 1-(3-methyloxolan-2-yl)-2-(trifluoromethyl)prop-2-en-1-one?
The InChIKey is WYFLQERMMIVQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O2/c1-5-3-4-14-8(5)7(13)6(2)9(10,11)12/h5,8H,2-4H2,1H3.
What are the key properties of 1-(3-methyloxolan-2-yl)-2-(trifluoromethyl)prop-2-en-1-one?
1-(3-methyloxolan-2-yl)-2-(trifluoromethyl)prop-2-en-1-one has a molecular weight of 208.18 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyloxolan-2-yl)-2-(trifluoromethyl)prop-2-en-1-one is sourced from PubChem (CID 130565091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).