2,2,2-trifluoro-N-(4,6,6-trimethylheptyl)acetamide

C12H22F3NO — CID 162406542

IUPAC2,2,2-trifluoro-N-(4,6,6-trimethylheptyl)acetamide
SMILESCC(CCCNC(=O)C(F)(F)F)CC(C)(C)C
InChIInChI=1S/C12H22F3NO/c1-9(8-11(2,3)4)6-5-7-16-10(17)12(13,14)15/h9H,5-8H2,1-4H3,(H,16,17)
InChIKeyJIFKDKJGXIDPQG-UHFFFAOYSA-N
MW253.31 g/mol
LogP3.52
Rot. Bonds5

About 2,2,2-trifluoro-N-(4,6,6-trimethylheptyl)acetamide

2,2,2-trifluoro-N-(4,6,6-trimethylheptyl)acetamide (PubChem CID 162406542) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(4,6,6-trimethylheptyl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(4,6,6-trimethylheptyl)acetamide
PubChem CID162406542
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC Name2,2,2-trifluoro-N-(4,6,6-trimethylheptyl)acetamide
SMILESCC(CCCNC(=O)C(F)(F)F)CC(C)(C)C
InChIInChI=1S/C12H22F3NO/c1-9(8-11(2,3)4)6-5-7-16-10(17)12(13,14)15/h9H,5-8H2,1-4H3,(H,16,17)
InChIKeyJIFKDKJGXIDPQG-UHFFFAOYSA-N
XLogP3.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(4,6,6-trimethylheptyl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(4,6,6-trimethylheptyl)acetamide (CID 162406542) is 2,2,2-trifluoro-N-(4,6,6-trimethylheptyl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(4,6,6-trimethylheptyl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(4,6,6-trimethylheptyl)acetamide is CC(CCCNC(=O)C(F)(F)F)CC(C)(C)C.
What is the InChIKey of 2,2,2-trifluoro-N-(4,6,6-trimethylheptyl)acetamide?
The InChIKey is JIFKDKJGXIDPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO/c1-9(8-11(2,3)4)6-5-7-16-10(17)12(13,14)15/h9H,5-8H2,1-4H3,(H,16,17).
What are the key properties of 2,2,2-trifluoro-N-(4,6,6-trimethylheptyl)acetamide?
2,2,2-trifluoro-N-(4,6,6-trimethylheptyl)acetamide has a molecular weight of 253.31 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(4,6,6-trimethylheptyl)acetamide is sourced from PubChem (CID 162406542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).