N'-[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide

C19H13Cl3F3N5 — CID 134217877

IUPACN'-[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide
SMILESN#Cc1cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1/N=C/N=C(N)N
InChIInChI=1S/C19H13Cl3F3N5/c20-14-6-11(7-15(21)17(14)22)13(19(23,24)25)3-1-10-2-4-16(12(5-10)8-26)29-9-30-18(27)28/h1-7,9,13H,(H4,27,28,29,30)/b3-1+
InChIKeyYCIQUJAGZAOQDJ-HNQUOIGGSA-N
MW474.70 g/mol
LogP5.81
Rot. Bonds5

About N'-[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide

N'-[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide (PubChem CID 134217877) has the molecular formula C19H13Cl3F3N5 and a molecular weight of 474.70 g/mol. Its IUPAC name is N'-[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide.

Molecular Properties

Compound NameN'-[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide
PubChem CID134217877
Molecular FormulaC19H13Cl3F3N5
Molecular Weight474.70 g/mol
Exact Mass473.02
IUPAC NameN'-[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide
SMILESN#Cc1cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1/N=C/N=C(N)N
InChIInChI=1S/C19H13Cl3F3N5/c20-14-6-11(7-15(21)17(14)22)13(19(23,24)25)3-1-10-2-4-16(12(5-10)8-26)29-9-30-18(27)28/h1-7,9,13H,(H4,27,28,29,30)/b3-1+
InChIKeyYCIQUJAGZAOQDJ-HNQUOIGGSA-N
XLogP5.81
TPSA100.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.70
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide?
The IUPAC name of N'-[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide (CID 134217877) is N'-[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide.
What is the SMILES notation for N'-[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide?
The canonical SMILES for N'-[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide is N#Cc1cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1/N=C/N=C(N)N.
What is the InChIKey of N'-[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide?
The InChIKey is YCIQUJAGZAOQDJ-HNQUOIGGSA-N. The full InChI is InChI=1S/C19H13Cl3F3N5/c20-14-6-11(7-15(21)17(14)22)13(19(23,24)25)3-1-10-2-4-16(12(5-10)8-26)29-9-30-18(27)28/h1-7,9,13H,(H4,27,28,29,30)/b3-1+.
What are the key properties of N'-[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide?
N'-[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide has a molecular weight of 474.70 g/mol, XLogP of 5.81, 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)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide is sourced from PubChem (CID 134217877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).