N-butan-2-yl-2,2,2-trichloroacetamide

C6H10Cl3NO — CID 3661575

IUPACN-butan-2-yl-2,2,2-trichloroacetamide
SMILESCCC(C)NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H10Cl3NO/c1-3-4(2)10-5(11)6(7,8)9/h4H,3H2,1-2H3,(H,10,11)
InChIKeyVPUXSPPNMXBPLF-UHFFFAOYSA-N
MW218.51 g/mol
LogP2.27
Rot. Bonds2

About N-butan-2-yl-2,2,2-trichloroacetamide

N-butan-2-yl-2,2,2-trichloroacetamide (PubChem CID 3661575) has the molecular formula C6H10Cl3NO and a molecular weight of 218.51 g/mol. Its IUPAC name is N-butan-2-yl-2,2,2-trichloroacetamide.

Molecular Properties

Compound NameN-butan-2-yl-2,2,2-trichloroacetamide
PubChem CID3661575
Molecular FormulaC6H10Cl3NO
Molecular Weight218.51 g/mol
Exact Mass216.98
IUPAC NameN-butan-2-yl-2,2,2-trichloroacetamide
SMILESCCC(C)NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H10Cl3NO/c1-3-4(2)10-5(11)6(7,8)9/h4H,3H2,1-2H3,(H,10,11)
InChIKeyVPUXSPPNMXBPLF-UHFFFAOYSA-N
XLogP2.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.51
LogP ≤ 52.27
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 N-butan-2-yl-2,2,2-trichloroacetamide?
The IUPAC name of N-butan-2-yl-2,2,2-trichloroacetamide (CID 3661575) is N-butan-2-yl-2,2,2-trichloroacetamide.
What is the SMILES notation for N-butan-2-yl-2,2,2-trichloroacetamide?
The canonical SMILES for N-butan-2-yl-2,2,2-trichloroacetamide is CCC(C)NC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of N-butan-2-yl-2,2,2-trichloroacetamide?
The InChIKey is VPUXSPPNMXBPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Cl3NO/c1-3-4(2)10-5(11)6(7,8)9/h4H,3H2,1-2H3,(H,10,11).
What are the key properties of N-butan-2-yl-2,2,2-trichloroacetamide?
N-butan-2-yl-2,2,2-trichloroacetamide has a molecular weight of 218.51 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2,2,2-trichloroacetamide is sourced from PubChem (CID 3661575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).