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

C8H12Cl3NO — CID 2303877

IUPAC(E)-1,1,1-trichloro-4-(diethylamino)but-3-en-2-one
SMILESCCN(/C=C/C(=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/b6-5+
InChIKeyGMKBPERCOYHHFM-AATRIKPKSA-N
MW244.55 g/mol
LogP2.78
Rot. Bonds4

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

(E)-1,1,1-trichloro-4-(diethylamino)but-3-en-2-one (PubChem CID 2303877) has the molecular formula C8H12Cl3NO and a molecular weight of 244.55 g/mol. Its IUPAC name is (E)-1,1,1-trichloro-4-(diethylamino)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trichloro-4-(diethylamino)but-3-en-2-one
PubChem CID2303877
Molecular FormulaC8H12Cl3NO
Molecular Weight244.55 g/mol
Exact Mass243.00
IUPAC Name(E)-1,1,1-trichloro-4-(diethylamino)but-3-en-2-one
SMILESCCN(/C=C/C(=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/b6-5+
InChIKeyGMKBPERCOYHHFM-AATRIKPKSA-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'}

Analyze (E)-1,1,1-trichloro-4-(diethylamino)but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1,1,1-trichloro-4-(dimethylamino)but-3-en-2-one
CID 2333345
(e)-4-(Butylmethylamino)-1,1,1-trichloro-3-buten-2-one
CID 129706895
1,1,1-Trichloro-4-(diethylamino)-3-buten-2-one
CID 3643371
(3E)-1,1,1-trichloro-4-(diisopropylamino)-3-buten-2-one
CID 12653380
4-(Bis(2-chloroethyl)amino)-3-buten-2-one
CID 6440053
1,1,1-Trichloro-4-(dimethylamino)but-3-en-2-one
CID 3263554
(E)-1,1,1-trichloro-4-pyrrolidin-1-ylbut-3-en-2-one
CID 12765672
1,1,1-Trichloro-4-(pyrrolidin-1-yl)but-3-en-2-one
CID 70486040
3,5-Dichloro-1-propylpyridin-4-one
CID 90805191
1,1,1-Trichloro-4-(4-methylpiperazin-1-yl)but-3-en-2-one
CID 141497993
4-[Bis(2-chloroethyl)amino]but-3-en-2-one
CID 148660
3-Chloro-1-methylpyridin-4(1H)-one
CID 74890166

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trichloro-4-(diethylamino)but-3-en-2-one?
The IUPAC name of (E)-1,1,1-trichloro-4-(diethylamino)but-3-en-2-one (CID 2303877) is (E)-1,1,1-trichloro-4-(diethylamino)but-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trichloro-4-(diethylamino)but-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trichloro-4-(diethylamino)but-3-en-2-one is CCN(/C=C/C(=O)C(Cl)(Cl)Cl)CC.
What is the InChIKey of (E)-1,1,1-trichloro-4-(diethylamino)but-3-en-2-one?
The InChIKey is GMKBPERCOYHHFM-AATRIKPKSA-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/b6-5+.
What are the key properties of (E)-1,1,1-trichloro-4-(diethylamino)but-3-en-2-one?
(E)-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 (E)-1,1,1-trichloro-4-(diethylamino)but-3-en-2-one is sourced from PubChem (CID 2303877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).