4,4,5,5,6,6,6-heptafluoro-1-(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterio-1-adamantyl)hexane-1,3-dione

C16H17F7O2 — CID 163695514

IUPAC4,4,5,5,6,6,6-heptafluoro-1-(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterio-1-adamantyl)hexane-1,3-dione
SMILES[2H]C1([2H])C2([2H])C([2H])([2H])C3([2H])C([2H])([2H])C1([2H])C([2H])([2H])C(C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F)(C2([2H])[2H])C3([2H])[2H]
InChIInChI=1S/C16H17F7O2/c17-14(18,15(19,20)16(21,22)23)12(25)4-11(24)13-5-8-1-9(6-13)3-10(2-8)7-13/h8-10H,1-7H2/i1D2,2D2,3D2,5D2,6D2,7D2,8D,9D,10D
InChIKeyJWPQVRLHNDHAGW-OONHOADZSA-N
MW389.39 g/mol
LogP4.56
Rot. Bonds5

About 4,4,5,5,6,6,6-heptafluoro-1-(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterio-1-adamantyl)hexane-1,3-dione

4,4,5,5,6,6,6-heptafluoro-1-(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterio-1-adamantyl)hexane-1,3-dione (PubChem CID 163695514) has the molecular formula C16H17F7O2 and a molecular weight of 389.39 g/mol. Its IUPAC name is 4,4,5,5,6,6,6-heptafluoro-1-(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterio-1-adamantyl)hexane-1,3-dione.

Molecular Properties

Compound Name4,4,5,5,6,6,6-heptafluoro-1-(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterio-1-adamantyl)hexane-1,3-dione
PubChem CID163695514
Molecular FormulaC16H17F7O2
Molecular Weight389.39 g/mol
Exact Mass389.21
IUPAC Name4,4,5,5,6,6,6-heptafluoro-1-(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterio-1-adamantyl)hexane-1,3-dione
SMILES[2H]C1([2H])C2([2H])C([2H])([2H])C3([2H])C([2H])([2H])C1([2H])C([2H])([2H])C(C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F)(C2([2H])[2H])C3([2H])[2H]
InChIInChI=1S/C16H17F7O2/c17-14(18,15(19,20)16(21,22)23)12(25)4-11(24)13-5-8-1-9(6-13)3-10(2-8)7-13/h8-10H,1-7H2/i1D2,2D2,3D2,5D2,6D2,7D2,8D,9D,10D
InChIKeyJWPQVRLHNDHAGW-OONHOADZSA-N
XLogP4.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4,4,5,5,6,6,6-heptafluoro-1-(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterio-1-adamantyl)hexane-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,6-heptafluoro-1-(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterio-1-adamantyl)hexane-1,3-dione?
The IUPAC name of 4,4,5,5,6,6,6-heptafluoro-1-(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterio-1-adamantyl)hexane-1,3-dione (CID 163695514) is 4,4,5,5,6,6,6-heptafluoro-1-(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterio-1-adamantyl)hexane-1,3-dione.
What is the SMILES notation for 4,4,5,5,6,6,6-heptafluoro-1-(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterio-1-adamantyl)hexane-1,3-dione?
The canonical SMILES for 4,4,5,5,6,6,6-heptafluoro-1-(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterio-1-adamantyl)hexane-1,3-dione is [2H]C1([2H])C2([2H])C([2H])([2H])C3([2H])C([2H])([2H])C1([2H])C([2H])([2H])C(C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F)(C2([2H])[2H])C3([2H])[2H].
What is the InChIKey of 4,4,5,5,6,6,6-heptafluoro-1-(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterio-1-adamantyl)hexane-1,3-dione?
The InChIKey is JWPQVRLHNDHAGW-OONHOADZSA-N. The full InChI is InChI=1S/C16H17F7O2/c17-14(18,15(19,20)16(21,22)23)12(25)4-11(24)13-5-8-1-9(6-13)3-10(2-8)7-13/h8-10H,1-7H2/i1D2,2D2,3D2,5D2,6D2,7D2,8D,9D,10D.
What are the key properties of 4,4,5,5,6,6,6-heptafluoro-1-(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterio-1-adamantyl)hexane-1,3-dione?
4,4,5,5,6,6,6-heptafluoro-1-(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterio-1-adamantyl)hexane-1,3-dione has a molecular weight of 389.39 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,6-heptafluoro-1-(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecadeuterio-1-adamantyl)hexane-1,3-dione is sourced from PubChem (CID 163695514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).