1,1,2,2-tetrafluoro-7-(oxan-4-yl)heptan-3-one

C12H18F4O2 — CID 114193017

IUPAC1,1,2,2-tetrafluoro-7-(oxan-4-yl)heptan-3-one
SMILESO=C(CCCCC1CCOCC1)C(F)(F)C(F)F
InChIInChI=1S/C12H18F4O2/c13-11(14)12(15,16)10(17)4-2-1-3-9-5-7-18-8-6-9/h9,11H,1-8H2
InChIKeyFXPKVBCMJYYMPL-UHFFFAOYSA-N
MW270.27 g/mol
LogP3.44
Rot. Bonds7

About 1,1,2,2-tetrafluoro-7-(oxan-4-yl)heptan-3-one

1,1,2,2-tetrafluoro-7-(oxan-4-yl)heptan-3-one (PubChem CID 114193017) has the molecular formula C12H18F4O2 and a molecular weight of 270.27 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-7-(oxan-4-yl)heptan-3-one.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-7-(oxan-4-yl)heptan-3-one
PubChem CID114193017
Molecular FormulaC12H18F4O2
Molecular Weight270.27 g/mol
Exact Mass270.12
IUPAC Name1,1,2,2-tetrafluoro-7-(oxan-4-yl)heptan-3-one
SMILESO=C(CCCCC1CCOCC1)C(F)(F)C(F)F
InChIInChI=1S/C12H18F4O2/c13-11(14)12(15,16)10(17)4-2-1-3-9-5-7-18-8-6-9/h9,11H,1-8H2
InChIKeyFXPKVBCMJYYMPL-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-7-(oxan-4-yl)heptan-3-one?
The IUPAC name of 1,1,2,2-tetrafluoro-7-(oxan-4-yl)heptan-3-one (CID 114193017) is 1,1,2,2-tetrafluoro-7-(oxan-4-yl)heptan-3-one.
What is the SMILES notation for 1,1,2,2-tetrafluoro-7-(oxan-4-yl)heptan-3-one?
The canonical SMILES for 1,1,2,2-tetrafluoro-7-(oxan-4-yl)heptan-3-one is O=C(CCCCC1CCOCC1)C(F)(F)C(F)F.
What is the InChIKey of 1,1,2,2-tetrafluoro-7-(oxan-4-yl)heptan-3-one?
The InChIKey is FXPKVBCMJYYMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F4O2/c13-11(14)12(15,16)10(17)4-2-1-3-9-5-7-18-8-6-9/h9,11H,1-8H2.
What are the key properties of 1,1,2,2-tetrafluoro-7-(oxan-4-yl)heptan-3-one?
1,1,2,2-tetrafluoro-7-(oxan-4-yl)heptan-3-one has a molecular weight of 270.27 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-7-(oxan-4-yl)heptan-3-one is sourced from PubChem (CID 114193017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).