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

C8H12Cl3NO — CID 3643371

IUPAC1,1,1-trichloro-4-(diethylamino)but-3-en-2-one
SMILESCCN(C=CC(=O)C(Cl)(Cl)Cl)CC
InChIInChI=1S/C8H12Cl3NO/c1-3-12(4-2)6-5-7(13)8(9,10)11/h5-6H,3-4H2,1-2H3
InChIKeyGMKBPERCOYHHFM-UHFFFAOYSA-N
MW244.55 g/mol
LogP2.78
Rot. Bonds4

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

1,1,1-trichloro-4-(diethylamino)but-3-en-2-one (PubChem CID 3643371) has the molecular formula C8H12Cl3NO and a molecular weight of 244.55 g/mol. Its IUPAC name is 1,1,1-trichloro-4-(diethylamino)but-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trichloro-4-(diethylamino)but-3-en-2-one
PubChem CID3643371
Molecular FormulaC8H12Cl3NO
Molecular Weight244.55 g/mol
Exact Mass243.00
IUPAC Name1,1,1-trichloro-4-(diethylamino)but-3-en-2-one
SMILESCCN(C=CC(=O)C(Cl)(Cl)Cl)CC
InChIInChI=1S/C8H12Cl3NO/c1-3-12(4-2)6-5-7(13)8(9,10)11/h5-6H,3-4H2,1-2H3
InChIKeyGMKBPERCOYHHFM-UHFFFAOYSA-N
XLogP2.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.55
LogP ≤ 52.78
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-(diethylamino)but-3-en-2-one?
The IUPAC name of 1,1,1-trichloro-4-(diethylamino)but-3-en-2-one (CID 3643371) is 1,1,1-trichloro-4-(diethylamino)but-3-en-2-one.
What is the SMILES notation for 1,1,1-trichloro-4-(diethylamino)but-3-en-2-one?
The canonical SMILES for 1,1,1-trichloro-4-(diethylamino)but-3-en-2-one is CCN(C=CC(=O)C(Cl)(Cl)Cl)CC.
What is the InChIKey of 1,1,1-trichloro-4-(diethylamino)but-3-en-2-one?
The InChIKey is GMKBPERCOYHHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl3NO/c1-3-12(4-2)6-5-7(13)8(9,10)11/h5-6H,3-4H2,1-2H3.
What are the key properties of 1,1,1-trichloro-4-(diethylamino)but-3-en-2-one?
1,1,1-trichloro-4-(diethylamino)but-3-en-2-one has a molecular weight of 244.55 g/mol, XLogP of 2.78, 4 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-(diethylamino)but-3-en-2-one is sourced from PubChem (CID 3643371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).