1,1,1,2,6,6,7,7,7-nonafluoro-5,5-dimethoxy-2-(trifluoromethyl)heptane-3,4-dione

C10H6F12O4 — CID 15507721

IUPAC1,1,1,2,6,6,7,7,7-nonafluoro-5,5-dimethoxy-2-(trifluoromethyl)heptane-3,4-dione
SMILESCOC(OC)(C(=O)C(=O)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H6F12O4/c1-25-6(26-2,7(12,13)10(20,21)22)4(24)3(23)5(11,8(14,15)16)9(17,18)19/h1-2H3
InChIKeyYZYQBRYZEVEVEO-UHFFFAOYSA-N
MW418.13 g/mol
LogP3.14
Rot. Bonds6

About 1,1,1,2,6,6,7,7,7-nonafluoro-5,5-dimethoxy-2-(trifluoromethyl)heptane-3,4-dione

1,1,1,2,6,6,7,7,7-nonafluoro-5,5-dimethoxy-2-(trifluoromethyl)heptane-3,4-dione (PubChem CID 15507721) has the molecular formula C10H6F12O4 and a molecular weight of 418.13 g/mol. Its IUPAC name is 1,1,1,2,6,6,7,7,7-nonafluoro-5,5-dimethoxy-2-(trifluoromethyl)heptane-3,4-dione.

Molecular Properties

Compound Name1,1,1,2,6,6,7,7,7-nonafluoro-5,5-dimethoxy-2-(trifluoromethyl)heptane-3,4-dione
PubChem CID15507721
Molecular FormulaC10H6F12O4
Molecular Weight418.13 g/mol
Exact Mass418.01
IUPAC Name1,1,1,2,6,6,7,7,7-nonafluoro-5,5-dimethoxy-2-(trifluoromethyl)heptane-3,4-dione
SMILESCOC(OC)(C(=O)C(=O)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H6F12O4/c1-25-6(26-2,7(12,13)10(20,21)22)4(24)3(23)5(11,8(14,15)16)9(17,18)19/h1-2H3
InChIKeyYZYQBRYZEVEVEO-UHFFFAOYSA-N
XLogP3.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.13
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,6,6,7,7,7-nonafluoro-5,5-dimethoxy-2-(trifluoromethyl)heptane-3,4-dione?
The IUPAC name of 1,1,1,2,6,6,7,7,7-nonafluoro-5,5-dimethoxy-2-(trifluoromethyl)heptane-3,4-dione (CID 15507721) is 1,1,1,2,6,6,7,7,7-nonafluoro-5,5-dimethoxy-2-(trifluoromethyl)heptane-3,4-dione.
What is the SMILES notation for 1,1,1,2,6,6,7,7,7-nonafluoro-5,5-dimethoxy-2-(trifluoromethyl)heptane-3,4-dione?
The canonical SMILES for 1,1,1,2,6,6,7,7,7-nonafluoro-5,5-dimethoxy-2-(trifluoromethyl)heptane-3,4-dione is COC(OC)(C(=O)C(=O)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,6,6,7,7,7-nonafluoro-5,5-dimethoxy-2-(trifluoromethyl)heptane-3,4-dione?
The InChIKey is YZYQBRYZEVEVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F12O4/c1-25-6(26-2,7(12,13)10(20,21)22)4(24)3(23)5(11,8(14,15)16)9(17,18)19/h1-2H3.
What are the key properties of 1,1,1,2,6,6,7,7,7-nonafluoro-5,5-dimethoxy-2-(trifluoromethyl)heptane-3,4-dione?
1,1,1,2,6,6,7,7,7-nonafluoro-5,5-dimethoxy-2-(trifluoromethyl)heptane-3,4-dione has a molecular weight of 418.13 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,6,6,7,7,7-nonafluoro-5,5-dimethoxy-2-(trifluoromethyl)heptane-3,4-dione is sourced from PubChem (CID 15507721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).