2,2,2-trichloro-N-(3-methylbutyl)acetamide

C7H12Cl3NO — CID 3633141

IUPAC2,2,2-trichloro-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C7H12Cl3NO/c1-5(2)3-4-11-6(12)7(8,9)10/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyPOXWQHZRBLMDCO-UHFFFAOYSA-N
MW232.54 g/mol
LogP2.52
Rot. Bonds3

About 2,2,2-trichloro-N-(3-methylbutyl)acetamide

2,2,2-trichloro-N-(3-methylbutyl)acetamide (PubChem CID 3633141) has the molecular formula C7H12Cl3NO and a molecular weight of 232.54 g/mol. Its IUPAC name is 2,2,2-trichloro-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-(3-methylbutyl)acetamide
PubChem CID3633141
Molecular FormulaC7H12Cl3NO
Molecular Weight232.54 g/mol
Exact Mass231.00
IUPAC Name2,2,2-trichloro-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C7H12Cl3NO/c1-5(2)3-4-11-6(12)7(8,9)10/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyPOXWQHZRBLMDCO-UHFFFAOYSA-N
XLogP2.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.54
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-(3-methylbutyl)acetamide?
The IUPAC name of 2,2,2-trichloro-N-(3-methylbutyl)acetamide (CID 3633141) is 2,2,2-trichloro-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2,2,2-trichloro-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-N-(3-methylbutyl)acetamide?
The InChIKey is POXWQHZRBLMDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Cl3NO/c1-5(2)3-4-11-6(12)7(8,9)10/h5H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 2,2,2-trichloro-N-(3-methylbutyl)acetamide?
2,2,2-trichloro-N-(3-methylbutyl)acetamide has a molecular weight of 232.54 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 3633141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).