3-amino-4,4,4-trichloro-1-phenylbut-2-en-1-one

C10H8Cl3NO — CID 67682583

IUPAC3-amino-4,4,4-trichloro-1-phenylbut-2-en-1-one
SMILESNC(=CC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H8Cl3NO/c11-10(12,13)9(14)6-8(15)7-4-2-1-3-5-7/h1-6H,14H2
InChIKeyUTVONJWPRDUAOU-UHFFFAOYSA-N
MW264.54 g/mol
LogP3.08
Rot. Bonds2

About 3-amino-4,4,4-trichloro-1-phenylbut-2-en-1-one

3-amino-4,4,4-trichloro-1-phenylbut-2-en-1-one (PubChem CID 67682583) has the molecular formula C10H8Cl3NO and a molecular weight of 264.54 g/mol. Its IUPAC name is 3-amino-4,4,4-trichloro-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name3-amino-4,4,4-trichloro-1-phenylbut-2-en-1-one
PubChem CID67682583
Molecular FormulaC10H8Cl3NO
Molecular Weight264.54 g/mol
Exact Mass262.97
IUPAC Name3-amino-4,4,4-trichloro-1-phenylbut-2-en-1-one
SMILESNC(=CC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C10H8Cl3NO/c11-10(12,13)9(14)6-8(15)7-4-2-1-3-5-7/h1-6H,14H2
InChIKeyUTVONJWPRDUAOU-UHFFFAOYSA-N
XLogP3.08
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.54
LogP ≤ 53.08
H-Bond Donors ≤ 51
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 3-amino-4,4,4-trichloro-1-phenylbut-2-en-1-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

(Z)-3-amino-1,3-diphenylprop-2-en-1-one
CID 5376383
sodium;3-amino-1,3-diphenylprop-2-en-1-one;hydride
CID 173426238
(Z)-3-chloro-1,3-diphenylprop-2-en-1-one
CID 12890118
benzamide;2,2,2-trichloroacetic acid
CID 70538723
sodium;3-amino-1-phenylbut-2-en-1-one;hydride
CID 173426072
bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);zinc
CID 5369713
methyl 2-amino-4-oxo-4-phenylbut-2-enoate
CID 85280020
(Z)-3-amino-1-(4-fluorophenyl)-3-phenylprop-2-en-1-one
CID 102206205
3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron
CID 135504737
bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);titanium;dihydrate
CID 6477791
(E)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 21160961
(Z)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 5376861

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4,4-trichloro-1-phenylbut-2-en-1-one?
The IUPAC name of 3-amino-4,4,4-trichloro-1-phenylbut-2-en-1-one (CID 67682583) is 3-amino-4,4,4-trichloro-1-phenylbut-2-en-1-one.
What is the SMILES notation for 3-amino-4,4,4-trichloro-1-phenylbut-2-en-1-one?
The canonical SMILES for 3-amino-4,4,4-trichloro-1-phenylbut-2-en-1-one is NC(=CC(=O)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of 3-amino-4,4,4-trichloro-1-phenylbut-2-en-1-one?
The InChIKey is UTVONJWPRDUAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl3NO/c11-10(12,13)9(14)6-8(15)7-4-2-1-3-5-7/h1-6H,14H2.
What are the key properties of 3-amino-4,4,4-trichloro-1-phenylbut-2-en-1-one?
3-amino-4,4,4-trichloro-1-phenylbut-2-en-1-one has a molecular weight of 264.54 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4,4-trichloro-1-phenylbut-2-en-1-one is sourced from PubChem (CID 67682583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).