1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one

C6H8Cl3NO — CID 3263554

IUPAC1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one
SMILESCN(C)C=CC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3NO/c1-10(2)4-3-5(11)6(7,8)9/h3-4H,1-2H3
InChIKeyAWXKVAHJMRKYBX-UHFFFAOYSA-N
MW216.50 g/mol
LogP2.00
Rot. Bonds2

About 1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one

1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one (PubChem CID 3263554) has the molecular formula C6H8Cl3NO and a molecular weight of 216.50 g/mol. Its IUPAC name is 1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one
PubChem CID3263554
Molecular FormulaC6H8Cl3NO
Molecular Weight216.50 g/mol
Exact Mass214.97
IUPAC Name1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one
SMILESCN(C)C=CC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3NO/c1-10(2)4-3-5(11)6(7,8)9/h3-4H,1-2H3
InChIKeyAWXKVAHJMRKYBX-UHFFFAOYSA-N
XLogP2.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.50
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one?
The IUPAC name of 1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one (CID 3263554) is 1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one.
What is the SMILES notation for 1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one?
The canonical SMILES for 1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one is CN(C)C=CC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one?
The InChIKey is AWXKVAHJMRKYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl3NO/c1-10(2)4-3-5(11)6(7,8)9/h3-4H,1-2H3.
What are the key properties of 1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one?
1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one has a molecular weight of 216.50 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one is sourced from PubChem (CID 3263554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).