4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]benzamide

C17H10Cl2F3NO2 — CID 66735592

IUPAC4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]benzamide
SMILESNC(=O)c1ccc(C(=O)C=C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C17H10Cl2F3NO2/c18-12-5-11(6-13(19)7-12)14(17(20,21)22)8-15(24)9-1-3-10(4-2-9)16(23)25/h1-8H,(H2,23,25)
InChIKeyKJTKTANNWRNBPJ-UHFFFAOYSA-N
MW388.17 g/mol
LogP4.92
Rot. Bonds4

About 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]benzamide

4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]benzamide (PubChem CID 66735592) has the molecular formula C17H10Cl2F3NO2 and a molecular weight of 388.17 g/mol. Its IUPAC name is 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]benzamide.

Molecular Properties

Compound Name4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]benzamide
PubChem CID66735592
Molecular FormulaC17H10Cl2F3NO2
Molecular Weight388.17 g/mol
Exact Mass387.00
IUPAC Name4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]benzamide
SMILESNC(=O)c1ccc(C(=O)C=C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C17H10Cl2F3NO2/c18-12-5-11(6-13(19)7-12)14(17(20,21)22)8-15(24)9-1-3-10(4-2-9)16(23)25/h1-8H,(H2,23,25)
InChIKeyKJTKTANNWRNBPJ-UHFFFAOYSA-N
XLogP4.92
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.17
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]benzamide?
The IUPAC name of 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]benzamide (CID 66735592) is 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]benzamide.
What is the SMILES notation for 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]benzamide?
The canonical SMILES for 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]benzamide is NC(=O)c1ccc(C(=O)C=C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1.
What is the InChIKey of 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]benzamide?
The InChIKey is KJTKTANNWRNBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F3NO2/c18-12-5-11(6-13(19)7-12)14(17(20,21)22)8-15(24)9-1-3-10(4-2-9)16(23)25/h1-8H,(H2,23,25).
What are the key properties of 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]benzamide?
4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]benzamide has a molecular weight of 388.17 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]benzamide is sourced from PubChem (CID 66735592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).