2,2,2-trifluoro-N-(5-methylhexyl)acetamide

C9H16F3NO — CID 79002796

IUPAC2,2,2-trifluoro-N-(5-methylhexyl)acetamide
SMILESCC(C)CCCCNC(=O)C(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-7(2)5-3-4-6-13-8(14)9(10,11)12/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyWVQNWYWJLWXXFH-UHFFFAOYSA-N
MW211.23 g/mol
LogP2.49
Rot. Bonds5

About 2,2,2-trifluoro-N-(5-methylhexyl)acetamide

2,2,2-trifluoro-N-(5-methylhexyl)acetamide (PubChem CID 79002796) has the molecular formula C9H16F3NO and a molecular weight of 211.23 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(5-methylhexyl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(5-methylhexyl)acetamide
PubChem CID79002796
Molecular FormulaC9H16F3NO
Molecular Weight211.23 g/mol
Exact Mass211.12
IUPAC Name2,2,2-trifluoro-N-(5-methylhexyl)acetamide
SMILESCC(C)CCCCNC(=O)C(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-7(2)5-3-4-6-13-8(14)9(10,11)12/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyWVQNWYWJLWXXFH-UHFFFAOYSA-N
XLogP2.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 52.49
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-(5-methylhexyl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(5-methylhexyl)acetamide (CID 79002796) is 2,2,2-trifluoro-N-(5-methylhexyl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(5-methylhexyl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(5-methylhexyl)acetamide is CC(C)CCCCNC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(5-methylhexyl)acetamide?
The InChIKey is WVQNWYWJLWXXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO/c1-7(2)5-3-4-6-13-8(14)9(10,11)12/h7H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 2,2,2-trifluoro-N-(5-methylhexyl)acetamide?
2,2,2-trifluoro-N-(5-methylhexyl)acetamide has a molecular weight of 211.23 g/mol, XLogP of 2.49, 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-(5-methylhexyl)acetamide is sourced from PubChem (CID 79002796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).