4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-methylbenzamide

C18H15ClF3N3O — CID 59631810

IUPAC4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C(/C=C(\N)C(F)(F)F)=N/c2ccccc2Cl)cc1
InChIInChI=1S/C18H15ClF3N3O/c1-24-17(26)12-8-6-11(7-9-12)15(10-16(23)18(20,21)22)25-14-5-3-2-4-13(14)19/h2-10H,23H2,1H3,(H,24,26)/b16-10-,25-15+
InChIKeyRFEFCLQVGQQOMI-LGFKRGROSA-N
MW381.79 g/mol
LogP4.23
Rot. Bonds4

About 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-methylbenzamide

4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-methylbenzamide (PubChem CID 59631810) has the molecular formula C18H15ClF3N3O and a molecular weight of 381.79 g/mol. Its IUPAC name is 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-methylbenzamide
PubChem CID59631810
Molecular FormulaC18H15ClF3N3O
Molecular Weight381.79 g/mol
Exact Mass381.09
IUPAC Name4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C(/C=C(\N)C(F)(F)F)=N/c2ccccc2Cl)cc1
InChIInChI=1S/C18H15ClF3N3O/c1-24-17(26)12-8-6-11(7-9-12)15(10-16(23)18(20,21)22)25-14-5-3-2-4-13(14)19/h2-10H,23H2,1H3,(H,24,26)/b16-10-,25-15+
InChIKeyRFEFCLQVGQQOMI-LGFKRGROSA-N
XLogP4.23
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.79
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-methylbenzamide?
The IUPAC name of 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-methylbenzamide (CID 59631810) is 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-methylbenzamide.
What is the SMILES notation for 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-methylbenzamide?
The canonical SMILES for 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-methylbenzamide is CNC(=O)c1ccc(C(/C=C(\N)C(F)(F)F)=N/c2ccccc2Cl)cc1.
What is the InChIKey of 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-methylbenzamide?
The InChIKey is RFEFCLQVGQQOMI-LGFKRGROSA-N. The full InChI is InChI=1S/C18H15ClF3N3O/c1-24-17(26)12-8-6-11(7-9-12)15(10-16(23)18(20,21)22)25-14-5-3-2-4-13(14)19/h2-10H,23H2,1H3,(H,24,26)/b16-10-,25-15+.
What are the key properties of 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-methylbenzamide?
4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-methylbenzamide has a molecular weight of 381.79 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-methylbenzamide is sourced from PubChem (CID 59631810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).