4-hydroxy-4-[4-(trifluoromethyl)oxetan-2-yl]pent-1-en-3-one

C9H11F3O3 — CID 70497173

IUPAC4-hydroxy-4-[4-(trifluoromethyl)oxetan-2-yl]pent-1-en-3-one
SMILESC=CC(=O)C(C)(O)C1CC(C(F)(F)F)O1
InChIInChI=1S/C9H11F3O3/c1-3-5(13)8(2,14)6-4-7(15-6)9(10,11)12/h3,6-7,14H,1,4H2,2H3
InChIKeyHPENYEHEQIFTBO-UHFFFAOYSA-N
MW224.18 g/mol
LogP1.21
Rot. Bonds3

About 4-hydroxy-4-[4-(trifluoromethyl)oxetan-2-yl]pent-1-en-3-one

4-hydroxy-4-[4-(trifluoromethyl)oxetan-2-yl]pent-1-en-3-one (PubChem CID 70497173) has the molecular formula C9H11F3O3 and a molecular weight of 224.18 g/mol. Its IUPAC name is 4-hydroxy-4-[4-(trifluoromethyl)oxetan-2-yl]pent-1-en-3-one.

Molecular Properties

Compound Name4-hydroxy-4-[4-(trifluoromethyl)oxetan-2-yl]pent-1-en-3-one
PubChem CID70497173
Molecular FormulaC9H11F3O3
Molecular Weight224.18 g/mol
Exact Mass224.07
IUPAC Name4-hydroxy-4-[4-(trifluoromethyl)oxetan-2-yl]pent-1-en-3-one
SMILESC=CC(=O)C(C)(O)C1CC(C(F)(F)F)O1
InChIInChI=1S/C9H11F3O3/c1-3-5(13)8(2,14)6-4-7(15-6)9(10,11)12/h3,6-7,14H,1,4H2,2H3
InChIKeyHPENYEHEQIFTBO-UHFFFAOYSA-N
XLogP1.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 51.21
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 4-hydroxy-4-[4-(trifluoromethyl)oxetan-2-yl]pent-1-en-3-one?
The IUPAC name of 4-hydroxy-4-[4-(trifluoromethyl)oxetan-2-yl]pent-1-en-3-one (CID 70497173) is 4-hydroxy-4-[4-(trifluoromethyl)oxetan-2-yl]pent-1-en-3-one.
What is the SMILES notation for 4-hydroxy-4-[4-(trifluoromethyl)oxetan-2-yl]pent-1-en-3-one?
The canonical SMILES for 4-hydroxy-4-[4-(trifluoromethyl)oxetan-2-yl]pent-1-en-3-one is C=CC(=O)C(C)(O)C1CC(C(F)(F)F)O1.
What is the InChIKey of 4-hydroxy-4-[4-(trifluoromethyl)oxetan-2-yl]pent-1-en-3-one?
The InChIKey is HPENYEHEQIFTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O3/c1-3-5(13)8(2,14)6-4-7(15-6)9(10,11)12/h3,6-7,14H,1,4H2,2H3.
What are the key properties of 4-hydroxy-4-[4-(trifluoromethyl)oxetan-2-yl]pent-1-en-3-one?
4-hydroxy-4-[4-(trifluoromethyl)oxetan-2-yl]pent-1-en-3-one has a molecular weight of 224.18 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[4-(trifluoromethyl)oxetan-2-yl]pent-1-en-3-one is sourced from PubChem (CID 70497173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).