2,2,2-trichloro-N-[(Z)-3-oxo-2-phenylbut-1-enyl]acetamide

C12H10Cl3NO2 — CID 11844676

IUPAC2,2,2-trichloro-N-[(Z)-3-oxo-2-phenylbut-1-enyl]acetamide
SMILESCC(=O)/C(=C\NC(=O)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C12H10Cl3NO2/c1-8(17)10(9-5-3-2-4-6-9)7-16-11(18)12(13,14)15/h2-7H,1H3,(H,16,18)/b10-7+
InChIKeyNXUBJSYLYMYRIL-JXMROGBWSA-N
MW306.58 g/mol
LogP3.10
Rot. Bonds3

About 2,2,2-trichloro-N-[(Z)-3-oxo-2-phenylbut-1-enyl]acetamide

2,2,2-trichloro-N-[(Z)-3-oxo-2-phenylbut-1-enyl]acetamide (PubChem CID 11844676) has the molecular formula C12H10Cl3NO2 and a molecular weight of 306.58 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(Z)-3-oxo-2-phenylbut-1-enyl]acetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[(Z)-3-oxo-2-phenylbut-1-enyl]acetamide
PubChem CID11844676
Molecular FormulaC12H10Cl3NO2
Molecular Weight306.58 g/mol
Exact Mass304.98
IUPAC Name2,2,2-trichloro-N-[(Z)-3-oxo-2-phenylbut-1-enyl]acetamide
SMILESCC(=O)/C(=C\NC(=O)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C12H10Cl3NO2/c1-8(17)10(9-5-3-2-4-6-9)7-16-11(18)12(13,14)15/h2-7H,1H3,(H,16,18)/b10-7+
InChIKeyNXUBJSYLYMYRIL-JXMROGBWSA-N
XLogP3.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.58
LogP ≤ 53.10
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'}

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Related Compounds

(E)-4-(benzylamino)-3-phenylbut-3-en-2-one
CID 71608074
(E)-4-(3-chloro-2-methylanilino)-3-phenylbut-3-en-2-one
CID 1484483
3-phenylhex-3-en-2-one
CID 130637770
2,2,2-trichloro-N-[(Z)-4-methyl-3-oxo-1-phenylpent-1-enyl]acetamide
CID 11844683
benzamide;2,2,2-trichloroacetic acid
CID 70538723
(Z)-3-(2-methylhydrazinyl)-2-phenylprop-2-enamide
CID 153392907
N-[(Z)-3-amino-2-methyl-3-oxoprop-1-enyl]benzamide
CID 11846933
benzoic acid;chromium
CID 139063467
Lithium benzoate, 99%
CID 57451198
(Z)-1,1,1-trichloro-4-methylselanyl-4-phenylbut-3-en-2-one
CID 101207023
3-amino-4,4,4-trichloro-1-phenylbut-2-en-1-one
CID 67682583
N-methylmethanamine;2-oxo-2-phenylacetaldehyde
CID 174528822

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[(Z)-3-oxo-2-phenylbut-1-enyl]acetamide?
The IUPAC name of 2,2,2-trichloro-N-[(Z)-3-oxo-2-phenylbut-1-enyl]acetamide (CID 11844676) is 2,2,2-trichloro-N-[(Z)-3-oxo-2-phenylbut-1-enyl]acetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[(Z)-3-oxo-2-phenylbut-1-enyl]acetamide?
The canonical SMILES for 2,2,2-trichloro-N-[(Z)-3-oxo-2-phenylbut-1-enyl]acetamide is CC(=O)/C(=C\NC(=O)C(Cl)(Cl)Cl)c1ccccc1.
What is the InChIKey of 2,2,2-trichloro-N-[(Z)-3-oxo-2-phenylbut-1-enyl]acetamide?
The InChIKey is NXUBJSYLYMYRIL-JXMROGBWSA-N. The full InChI is InChI=1S/C12H10Cl3NO2/c1-8(17)10(9-5-3-2-4-6-9)7-16-11(18)12(13,14)15/h2-7H,1H3,(H,16,18)/b10-7+.
What are the key properties of 2,2,2-trichloro-N-[(Z)-3-oxo-2-phenylbut-1-enyl]acetamide?
2,2,2-trichloro-N-[(Z)-3-oxo-2-phenylbut-1-enyl]acetamide has a molecular weight of 306.58 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[(Z)-3-oxo-2-phenylbut-1-enyl]acetamide is sourced from PubChem (CID 11844676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).