N-(6,6-dimethylhepta-2,4-diynyl)-2,2,2-trifluoroacetamide

C11H12F3NO — CID 23055358

IUPACN-(6,6-dimethylhepta-2,4-diynyl)-2,2,2-trifluoroacetamide
SMILESCC(C)(C)C#CC#CCNC(=O)C(F)(F)F
InChIInChI=1S/C11H12F3NO/c1-10(2,3)7-5-4-6-8-15-9(16)11(12,13)14/h8H2,1-3H3,(H,15,16)
InChIKeyWQPWGBKWZDZNDN-UHFFFAOYSA-N
MW231.22 g/mol
LogP1.72
Rot. Bonds1

About N-(6,6-dimethylhepta-2,4-diynyl)-2,2,2-trifluoroacetamide

N-(6,6-dimethylhepta-2,4-diynyl)-2,2,2-trifluoroacetamide (PubChem CID 23055358) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is N-(6,6-dimethylhepta-2,4-diynyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(6,6-dimethylhepta-2,4-diynyl)-2,2,2-trifluoroacetamide
PubChem CID23055358
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC NameN-(6,6-dimethylhepta-2,4-diynyl)-2,2,2-trifluoroacetamide
SMILESCC(C)(C)C#CC#CCNC(=O)C(F)(F)F
InChIInChI=1S/C11H12F3NO/c1-10(2,3)7-5-4-6-8-15-9(16)11(12,13)14/h8H2,1-3H3,(H,15,16)
InChIKeyWQPWGBKWZDZNDN-UHFFFAOYSA-N
XLogP1.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6,6-dimethylhepta-2,4-diynyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(6,6-dimethylhepta-2,4-diynyl)-2,2,2-trifluoroacetamide (CID 23055358) is N-(6,6-dimethylhepta-2,4-diynyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(6,6-dimethylhepta-2,4-diynyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(6,6-dimethylhepta-2,4-diynyl)-2,2,2-trifluoroacetamide is CC(C)(C)C#CC#CCNC(=O)C(F)(F)F.
What is the InChIKey of N-(6,6-dimethylhepta-2,4-diynyl)-2,2,2-trifluoroacetamide?
The InChIKey is WQPWGBKWZDZNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO/c1-10(2,3)7-5-4-6-8-15-9(16)11(12,13)14/h8H2,1-3H3,(H,15,16).
What are the key properties of N-(6,6-dimethylhepta-2,4-diynyl)-2,2,2-trifluoroacetamide?
N-(6,6-dimethylhepta-2,4-diynyl)-2,2,2-trifluoroacetamide has a molecular weight of 231.22 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,6-dimethylhepta-2,4-diynyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 23055358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).