N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]acetamide

C13H15F6NO3 — CID 973820

IUPACN-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]acetamide
SMILESCC(=O)NC(C1C(=O)CC(C)(C)CC1=O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H15F6NO3/c1-6(21)20-11(12(14,15)16,13(17,18)19)9-7(22)4-10(2,3)5-8(9)23/h9H,4-5H2,1-3H3,(H,20,21)
InChIKeyTWFJXULBKAFDLF-UHFFFAOYSA-N
MW347.26 g/mol
LogP2.56
Rot. Bonds2

About N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]acetamide

N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]acetamide (PubChem CID 973820) has the molecular formula C13H15F6NO3 and a molecular weight of 347.26 g/mol. Its IUPAC name is N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]acetamide
PubChem CID973820
Molecular FormulaC13H15F6NO3
Molecular Weight347.26 g/mol
Exact Mass347.10
IUPAC NameN-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]acetamide
SMILESCC(=O)NC(C1C(=O)CC(C)(C)CC1=O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H15F6NO3/c1-6(21)20-11(12(14,15)16,13(17,18)19)9-7(22)4-10(2,3)5-8(9)23/h9H,4-5H2,1-3H3,(H,20,21)
InChIKeyTWFJXULBKAFDLF-UHFFFAOYSA-N
XLogP2.56
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]acetamide?
The IUPAC name of N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]acetamide (CID 973820) is N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]acetamide.
What is the SMILES notation for N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]acetamide?
The canonical SMILES for N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]acetamide is CC(=O)NC(C1C(=O)CC(C)(C)CC1=O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]acetamide?
The InChIKey is TWFJXULBKAFDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F6NO3/c1-6(21)20-11(12(14,15)16,13(17,18)19)9-7(22)4-10(2,3)5-8(9)23/h9H,4-5H2,1-3H3,(H,20,21).
What are the key properties of N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]acetamide?
N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]acetamide has a molecular weight of 347.26 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethyl-2,6-dioxocyclohexyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]acetamide is sourced from PubChem (CID 973820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).