N'-[4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide

C21H19ClF3N5 — CID 134225562

IUPACN'-[4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide
SMILESCc1cc(C(/C=C/c2ccc(/N=C/N=C(N)N)c(C#N)c2)C(F)(F)F)cc(C)c1Cl
InChIInChI=1S/C21H19ClF3N5/c1-12-7-15(8-13(2)19(12)22)17(21(23,24)25)5-3-14-4-6-18(16(9-14)10-26)29-11-30-20(27)28/h3-9,11,17H,1-2H3,(H4,27,28,29,30)/b5-3+
InChIKeyMCTMYTAYLNYZIB-HWKANZROSA-N
MW433.87 g/mol
LogP5.12
Rot. Bonds5

About N'-[4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide

N'-[4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide (PubChem CID 134225562) has the molecular formula C21H19ClF3N5 and a molecular weight of 433.87 g/mol. Its IUPAC name is N'-[4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide.

Molecular Properties

Compound NameN'-[4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide
PubChem CID134225562
Molecular FormulaC21H19ClF3N5
Molecular Weight433.87 g/mol
Exact Mass433.13
IUPAC NameN'-[4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide
SMILESCc1cc(C(/C=C/c2ccc(/N=C/N=C(N)N)c(C#N)c2)C(F)(F)F)cc(C)c1Cl
InChIInChI=1S/C21H19ClF3N5/c1-12-7-15(8-13(2)19(12)22)17(21(23,24)25)5-3-14-4-6-18(16(9-14)10-26)29-11-30-20(27)28/h3-9,11,17H,1-2H3,(H4,27,28,29,30)/b5-3+
InChIKeyMCTMYTAYLNYZIB-HWKANZROSA-N
XLogP5.12
TPSA100.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.87
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide?
The IUPAC name of N'-[4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide (CID 134225562) is N'-[4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide.
What is the SMILES notation for N'-[4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide?
The canonical SMILES for N'-[4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide is Cc1cc(C(/C=C/c2ccc(/N=C/N=C(N)N)c(C#N)c2)C(F)(F)F)cc(C)c1Cl.
What is the InChIKey of N'-[4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide?
The InChIKey is MCTMYTAYLNYZIB-HWKANZROSA-N. The full InChI is InChI=1S/C21H19ClF3N5/c1-12-7-15(8-13(2)19(12)22)17(21(23,24)25)5-3-14-4-6-18(16(9-14)10-26)29-11-30-20(27)28/h3-9,11,17H,1-2H3,(H4,27,28,29,30)/b5-3+.
What are the key properties of N'-[4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide?
N'-[4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide has a molecular weight of 433.87 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide is sourced from PubChem (CID 134225562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).