N'-[2-cyano-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide

C20H16Cl2F3N5 — CID 134225406

IUPACN'-[2-cyano-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide
SMILESCc1c(Cl)cc(C(/C=C/c2ccc(/N=C/N=C(N)N)c(C#N)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C20H16Cl2F3N5/c1-11-16(21)7-13(8-17(11)22)15(20(23,24)25)4-2-12-3-5-18(14(6-12)9-26)29-10-30-19(27)28/h2-8,10,15H,1H3,(H4,27,28,29,30)/b4-2+
InChIKeyPZNSAZMCGSMUSM-DUXPYHPUSA-N
MW454.28 g/mol
LogP5.47
Rot. Bonds5

About N'-[2-cyano-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide

N'-[2-cyano-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide (PubChem CID 134225406) has the molecular formula C20H16Cl2F3N5 and a molecular weight of 454.28 g/mol. Its IUPAC name is N'-[2-cyano-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide.

Molecular Properties

Compound NameN'-[2-cyano-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide
PubChem CID134225406
Molecular FormulaC20H16Cl2F3N5
Molecular Weight454.28 g/mol
Exact Mass453.07
IUPAC NameN'-[2-cyano-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide
SMILESCc1c(Cl)cc(C(/C=C/c2ccc(/N=C/N=C(N)N)c(C#N)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C20H16Cl2F3N5/c1-11-16(21)7-13(8-17(11)22)15(20(23,24)25)4-2-12-3-5-18(14(6-12)9-26)29-10-30-19(27)28/h2-8,10,15H,1H3,(H4,27,28,29,30)/b4-2+
InChIKeyPZNSAZMCGSMUSM-DUXPYHPUSA-N
XLogP5.47
TPSA100.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.28
LogP ≤ 55.47
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'-[2-cyano-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide?
The IUPAC name of N'-[2-cyano-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide (CID 134225406) is N'-[2-cyano-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide.
What is the SMILES notation for N'-[2-cyano-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide?
The canonical SMILES for N'-[2-cyano-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide is Cc1c(Cl)cc(C(/C=C/c2ccc(/N=C/N=C(N)N)c(C#N)c2)C(F)(F)F)cc1Cl.
What is the InChIKey of N'-[2-cyano-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide?
The InChIKey is PZNSAZMCGSMUSM-DUXPYHPUSA-N. The full InChI is InChI=1S/C20H16Cl2F3N5/c1-11-16(21)7-13(8-17(11)22)15(20(23,24)25)4-2-12-3-5-18(14(6-12)9-26)29-10-30-19(27)28/h2-8,10,15H,1H3,(H4,27,28,29,30)/b4-2+.
What are the key properties of N'-[2-cyano-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide?
N'-[2-cyano-4-[(E)-3-(3,5-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide has a molecular weight of 454.28 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 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-dichloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide is sourced from PubChem (CID 134225406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).