N'-[[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide

C20H15Cl2F3N4 — CID 138701953

IUPACN'-[[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide
SMILESC/C(N)=N\C=N\c1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C#N
InChIInChI=1S/C20H15Cl2F3N4/c1-12(27)28-11-29-19-5-3-13(6-15(19)10-26)2-4-18(20(23,24)25)14-7-16(21)9-17(22)8-14/h2-9,11,18H,1H3,(H2,27,28,29)/b4-2+
InChIKeyBDMHDOHYGDGTOO-DUXPYHPUSA-N
MW439.27 g/mol
LogP6.26
Rot. Bonds5

About N'-[[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide

N'-[[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide (PubChem CID 138701953) has the molecular formula C20H15Cl2F3N4 and a molecular weight of 439.27 g/mol. Its IUPAC name is N'-[[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide.

Molecular Properties

Compound NameN'-[[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide
PubChem CID138701953
Molecular FormulaC20H15Cl2F3N4
Molecular Weight439.27 g/mol
Exact Mass438.06
IUPAC NameN'-[[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide
SMILESC/C(N)=N\C=N\c1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C#N
InChIInChI=1S/C20H15Cl2F3N4/c1-12(27)28-11-29-19-5-3-13(6-15(19)10-26)2-4-18(20(23,24)25)14-7-16(21)9-17(22)8-14/h2-9,11,18H,1H3,(H2,27,28,29)/b4-2+
InChIKeyBDMHDOHYGDGTOO-DUXPYHPUSA-N
XLogP6.26
TPSA74.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.27
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide?
The IUPAC name of N'-[[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide (CID 138701953) is N'-[[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide.
What is the SMILES notation for N'-[[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide?
The canonical SMILES for N'-[[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide is C/C(N)=N\C=N\c1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C#N.
What is the InChIKey of N'-[[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide?
The InChIKey is BDMHDOHYGDGTOO-DUXPYHPUSA-N. The full InChI is InChI=1S/C20H15Cl2F3N4/c1-12(27)28-11-29-19-5-3-13(6-15(19)10-26)2-4-18(20(23,24)25)14-7-16(21)9-17(22)8-14/h2-9,11,18H,1H3,(H2,27,28,29)/b4-2+.
What are the key properties of N'-[[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide?
N'-[[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide has a molecular weight of 439.27 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-cyano-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]iminomethyl]ethanimidamide is sourced from PubChem (CID 138701953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).