1-(oxan-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one

C11H16F4O3 — CID 103473710

IUPAC1-(oxan-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
SMILESO=C(COCC(F)(F)C(F)F)CC1CCOCC1
InChIInChI=1S/C11H16F4O3/c12-10(13)11(14,15)7-18-6-9(16)5-8-1-3-17-4-2-8/h8,10H,1-7H2
InChIKeyQZKLBGDURCCFIB-UHFFFAOYSA-N
MW272.24 g/mol
LogP2.29
Rot. Bonds7

About 1-(oxan-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one

1-(oxan-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one (PubChem CID 103473710) has the molecular formula C11H16F4O3 and a molecular weight of 272.24 g/mol. Its IUPAC name is 1-(oxan-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one.

Molecular Properties

Compound Name1-(oxan-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
PubChem CID103473710
Molecular FormulaC11H16F4O3
Molecular Weight272.24 g/mol
Exact Mass272.10
IUPAC Name1-(oxan-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
SMILESO=C(COCC(F)(F)C(F)F)CC1CCOCC1
InChIInChI=1S/C11H16F4O3/c12-10(13)11(14,15)7-18-6-9(16)5-8-1-3-17-4-2-8/h8,10H,1-7H2
InChIKeyQZKLBGDURCCFIB-UHFFFAOYSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
The IUPAC name of 1-(oxan-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one (CID 103473710) is 1-(oxan-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one.
What is the SMILES notation for 1-(oxan-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
The canonical SMILES for 1-(oxan-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one is O=C(COCC(F)(F)C(F)F)CC1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
The InChIKey is QZKLBGDURCCFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F4O3/c12-10(13)11(14,15)7-18-6-9(16)5-8-1-3-17-4-2-8/h8,10H,1-7H2.
What are the key properties of 1-(oxan-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
1-(oxan-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one has a molecular weight of 272.24 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one is sourced from PubChem (CID 103473710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).