4-[(Z)-C-[(E)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide

C20H14Cl2F6N2O2 — CID 46916705

IUPAC4-[(Z)-C-[(E)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1cc(C(/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)=N\O)ccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C20H14Cl2F6N2O2/c1-10-4-11(2-3-15(10)18(31)29-9-19(23,24)25)17(30-32)8-16(20(26,27)28)12-5-13(21)7-14(22)6-12/h2-8,32H,9H2,1H3,(H,29,31)/b16-8+,30-17-
InChIKeyYKCNBEDBPKCPTK-OTNGLCDDSA-N
MW499.24 g/mol
LogP6.42
Rot. Bonds5

About 4-[(Z)-C-[(E)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide

4-[(Z)-C-[(E)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 46916705) has the molecular formula C20H14Cl2F6N2O2 and a molecular weight of 499.24 g/mol. Its IUPAC name is 4-[(Z)-C-[(E)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[(Z)-C-[(E)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID46916705
Molecular FormulaC20H14Cl2F6N2O2
Molecular Weight499.24 g/mol
Exact Mass498.03
IUPAC Name4-[(Z)-C-[(E)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1cc(C(/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)=N\O)ccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C20H14Cl2F6N2O2/c1-10-4-11(2-3-15(10)18(31)29-9-19(23,24)25)17(30-32)8-16(20(26,27)28)12-5-13(21)7-14(22)6-12/h2-8,32H,9H2,1H3,(H,29,31)/b16-8+,30-17-
InChIKeyYKCNBEDBPKCPTK-OTNGLCDDSA-N
XLogP6.42
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.24
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-C-[(E)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[(Z)-C-[(E)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide (CID 46916705) is 4-[(Z)-C-[(E)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[(Z)-C-[(E)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[(Z)-C-[(E)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide is Cc1cc(C(/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)=N\O)ccc1C(=O)NCC(F)(F)F.
What is the InChIKey of 4-[(Z)-C-[(E)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is YKCNBEDBPKCPTK-OTNGLCDDSA-N. The full InChI is InChI=1S/C20H14Cl2F6N2O2/c1-10-4-11(2-3-15(10)18(31)29-9-19(23,24)25)17(30-32)8-16(20(26,27)28)12-5-13(21)7-14(22)6-12/h2-8,32H,9H2,1H3,(H,29,31)/b16-8+,30-17-.
What are the key properties of 4-[(Z)-C-[(E)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?
4-[(Z)-C-[(E)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 499.24 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-C-[(E)-2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-enyl]-N-hydroxycarbonimidoyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 46916705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).