2-(difluoromethoxy)-1,1,1,2-tetrafluorohept-6-en-3-one

C8H8F6O2 — CID 158008444

IUPAC2-(difluoromethoxy)-1,1,1,2-tetrafluorohept-6-en-3-one
SMILESC=CCCC(=O)C(F)(OC(F)F)C(F)(F)F
InChIInChI=1S/C8H8F6O2/c1-2-3-4-5(15)7(11,8(12,13)14)16-6(9)10/h2,6H,1,3-4H2
InChIKeyJMYYHMZWRAITLE-UHFFFAOYSA-N
MW250.14 g/mol
LogP2.99
Rot. Bonds6

About 2-(difluoromethoxy)-1,1,1,2-tetrafluorohept-6-en-3-one

2-(difluoromethoxy)-1,1,1,2-tetrafluorohept-6-en-3-one (PubChem CID 158008444) has the molecular formula C8H8F6O2 and a molecular weight of 250.14 g/mol. Its IUPAC name is 2-(difluoromethoxy)-1,1,1,2-tetrafluorohept-6-en-3-one.

Molecular Properties

Compound Name2-(difluoromethoxy)-1,1,1,2-tetrafluorohept-6-en-3-one
PubChem CID158008444
Molecular FormulaC8H8F6O2
Molecular Weight250.14 g/mol
Exact Mass250.04
IUPAC Name2-(difluoromethoxy)-1,1,1,2-tetrafluorohept-6-en-3-one
SMILESC=CCCC(=O)C(F)(OC(F)F)C(F)(F)F
InChIInChI=1S/C8H8F6O2/c1-2-3-4-5(15)7(11,8(12,13)14)16-6(9)10/h2,6H,1,3-4H2
InChIKeyJMYYHMZWRAITLE-UHFFFAOYSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2,2-Trifluoroethoxy)hept-6-en-2-one
CID 103214140
1-(2,2,2-Trifluoroethoxy)hex-5-en-2-one
CID 103214142
1-(2,2,3,3-Tetrafluoropropoxy)hept-6-en-2-one
CID 103473676
1-(2,2,3,3-Tetrafluoropropoxy)pent-4-en-2-one
CID 103473746
1-(2,2,3,3-Tetrafluoropropoxy)hex-5-en-2-one
CID 103473832

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-1,1,1,2-tetrafluorohept-6-en-3-one?
The IUPAC name of 2-(difluoromethoxy)-1,1,1,2-tetrafluorohept-6-en-3-one (CID 158008444) is 2-(difluoromethoxy)-1,1,1,2-tetrafluorohept-6-en-3-one.
What is the SMILES notation for 2-(difluoromethoxy)-1,1,1,2-tetrafluorohept-6-en-3-one?
The canonical SMILES for 2-(difluoromethoxy)-1,1,1,2-tetrafluorohept-6-en-3-one is C=CCCC(=O)C(F)(OC(F)F)C(F)(F)F.
What is the InChIKey of 2-(difluoromethoxy)-1,1,1,2-tetrafluorohept-6-en-3-one?
The InChIKey is JMYYHMZWRAITLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F6O2/c1-2-3-4-5(15)7(11,8(12,13)14)16-6(9)10/h2,6H,1,3-4H2.
What are the key properties of 2-(difluoromethoxy)-1,1,1,2-tetrafluorohept-6-en-3-one?
2-(difluoromethoxy)-1,1,1,2-tetrafluorohept-6-en-3-one has a molecular weight of 250.14 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-1,1,1,2-tetrafluorohept-6-en-3-one is sourced from PubChem (CID 158008444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).