1,1,1,4,4,5,5,6-octafluorohexane-2,3-dione

C6H2F8O2 — CID 54418635

IUPAC1,1,1,4,4,5,5,6-octafluorohexane-2,3-dione
SMILESO=C(C(=O)C(F)(F)C(F)(F)CF)C(F)(F)F
InChIInChI=1S/C6H2F8O2/c7-1-4(8,9)5(10,11)2(15)3(16)6(12,13)14/h1H2
InChIKeyVZFCICRMGCBVNH-UHFFFAOYSA-N
MW258.06 g/mol
LogP1.93
Rot. Bonds4

About 1,1,1,4,4,5,5,6-octafluorohexane-2,3-dione

1,1,1,4,4,5,5,6-octafluorohexane-2,3-dione (PubChem CID 54418635) has the molecular formula C6H2F8O2 and a molecular weight of 258.06 g/mol. Its IUPAC name is 1,1,1,4,4,5,5,6-octafluorohexane-2,3-dione.

Molecular Properties

Compound Name1,1,1,4,4,5,5,6-octafluorohexane-2,3-dione
PubChem CID54418635
Molecular FormulaC6H2F8O2
Molecular Weight258.06 g/mol
Exact Mass257.99
IUPAC Name1,1,1,4,4,5,5,6-octafluorohexane-2,3-dione
SMILESO=C(C(=O)C(F)(F)C(F)(F)CF)C(F)(F)F
InChIInChI=1S/C6H2F8O2/c7-1-4(8,9)5(10,11)2(15)3(16)6(12,13)14/h1H2
InChIKeyVZFCICRMGCBVNH-UHFFFAOYSA-N
XLogP1.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.06
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3,4-pentafluorobutanoyl 2,2,3,3,4-pentafluorobutaneperoxoate
CID 87611035
1,1,1,4,5,5,5-heptafluoro-4-(trifluoromethyl)pentane-2,3-dione
CID 12567521
azane;2,2,3,3,4,4,5,5,6,6,7,7,8-tridecafluorooctanoic acid
CID 173106088
(E)-1,1,1,2,3,4,4,5,5,6,6,7-dodecafluorohept-2-ene
CID 87277497
3,3,3-trifluoro-2-oxopropanoyl fluoride
CID 2782444
N,N,1,1,2,2,3-heptafluoropropan-1-amine
CID 130266790
1,1,1,3-tetrafluoropropan-2-one;hydrate
CID 87581262
1,1,1,2,2,3-hexafluoropropane;hydrate
CID 23202835
1,1,1,3,4,5,5,6,6,6-decafluorohex-3-en-2-one
CID 91153512
copper;bis(1,1,1,4,4,5-hexafluoroheptane-2,3-dione)
CID 175437168
1,1,1,2,4,5,5,5-octafluoro-2-(1,1,2,2,3,3,4-heptafluorobutoxy)-4-(trifluoromethyl)pentan-3-one
CID 88903032
fluoro 3,3,3-trifluoro-2-oxopropanoate
CID 87371740

Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,5,5,6-octafluorohexane-2,3-dione?
The IUPAC name of 1,1,1,4,4,5,5,6-octafluorohexane-2,3-dione (CID 54418635) is 1,1,1,4,4,5,5,6-octafluorohexane-2,3-dione.
What is the SMILES notation for 1,1,1,4,4,5,5,6-octafluorohexane-2,3-dione?
The canonical SMILES for 1,1,1,4,4,5,5,6-octafluorohexane-2,3-dione is O=C(C(=O)C(F)(F)C(F)(F)CF)C(F)(F)F.
What is the InChIKey of 1,1,1,4,4,5,5,6-octafluorohexane-2,3-dione?
The InChIKey is VZFCICRMGCBVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F8O2/c7-1-4(8,9)5(10,11)2(15)3(16)6(12,13)14/h1H2.
What are the key properties of 1,1,1,4,4,5,5,6-octafluorohexane-2,3-dione?
1,1,1,4,4,5,5,6-octafluorohexane-2,3-dione has a molecular weight of 258.06 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,5,5,6-octafluorohexane-2,3-dione is sourced from PubChem (CID 54418635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).