2,3,3,5,5,6-hexafluorohepta-1,6-dien-4-one

C7H4F6O — CID 87181987

IUPAC2,3,3,5,5,6-hexafluorohepta-1,6-dien-4-one
SMILESC=C(F)C(F)(F)C(=O)C(F)(F)C(=C)F
InChIInChI=1S/C7H4F6O/c1-3(8)6(10,11)5(14)7(12,13)4(2)9/h1-2H2
InChIKeyOSAOJBOVRKVCOA-UHFFFAOYSA-N
MW218.10 g/mol
LogP2.79
Rot. Bonds4

About 2,3,3,5,5,6-hexafluorohepta-1,6-dien-4-one

2,3,3,5,5,6-hexafluorohepta-1,6-dien-4-one (PubChem CID 87181987) has the molecular formula C7H4F6O and a molecular weight of 218.10 g/mol. Its IUPAC name is 2,3,3,5,5,6-hexafluorohepta-1,6-dien-4-one.

Molecular Properties

Compound Name2,3,3,5,5,6-hexafluorohepta-1,6-dien-4-one
PubChem CID87181987
Molecular FormulaC7H4F6O
Molecular Weight218.10 g/mol
Exact Mass218.02
IUPAC Name2,3,3,5,5,6-hexafluorohepta-1,6-dien-4-one
SMILESC=C(F)C(F)(F)C(=O)C(F)(F)C(=C)F
InChIInChI=1S/C7H4F6O/c1-3(8)6(10,11)5(14)7(12,13)4(2)9/h1-2H2
InChIKeyOSAOJBOVRKVCOA-UHFFFAOYSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.10
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5,6,6-Trifluorohex-5-en-2-one
CID 10964690
1,1,1,3,3-Pentafluorohex-5-en-2-one
CID 21062402
1,1,3,3-Tetrafluorohex-5-en-2-one
CID 58705068
4,5,5-Trifluoropent-4-en-2-one
CID 58818971
1,1,3,5,7,7-Hexafluorohepta-1,6-dien-4-one
CID 87181989
2,4-Bis(trifluoromethyl)penta-1,4-dien-3-one
CID 87182942
3,5,5-Trifluoropent-4-en-2-one
CID 87494793
1,1,2,3,3,5,5,6,7,7-Decafluorohepta-1,6-dien-4-one
CID 88654491
1,1,1-Trifluoro-4-(trifluoromethyl)pent-4-en-2-one
CID 89175195
CH2=Chcf2cocf3
CID 130031711
5,5-Difluoropent-4-en-2-one
CID 139408677
2,2-Difluorocyclohexa-3,4-dien-1-one
CID 140013399

Frequently Asked Questions

What is the IUPAC name of 2,3,3,5,5,6-hexafluorohepta-1,6-dien-4-one?
The IUPAC name of 2,3,3,5,5,6-hexafluorohepta-1,6-dien-4-one (CID 87181987) is 2,3,3,5,5,6-hexafluorohepta-1,6-dien-4-one.
What is the SMILES notation for 2,3,3,5,5,6-hexafluorohepta-1,6-dien-4-one?
The canonical SMILES for 2,3,3,5,5,6-hexafluorohepta-1,6-dien-4-one is C=C(F)C(F)(F)C(=O)C(F)(F)C(=C)F.
What is the InChIKey of 2,3,3,5,5,6-hexafluorohepta-1,6-dien-4-one?
The InChIKey is OSAOJBOVRKVCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F6O/c1-3(8)6(10,11)5(14)7(12,13)4(2)9/h1-2H2.
What are the key properties of 2,3,3,5,5,6-hexafluorohepta-1,6-dien-4-one?
2,3,3,5,5,6-hexafluorohepta-1,6-dien-4-one has a molecular weight of 218.10 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,5,5,6-hexafluorohepta-1,6-dien-4-one is sourced from PubChem (CID 87181987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).