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

C22H22F3N5 — CID 134225334

IUPACN'-[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide
SMILESCc1cc(C(/C=C/c2ccc(/N=C/N=C(N)N)c(C#N)c2)C(F)(F)F)cc(C)c1C
InChIInChI=1S/C22H22F3N5/c1-13-8-17(9-14(2)15(13)3)19(22(23,24)25)6-4-16-5-7-20(18(10-16)11-26)29-12-30-21(27)28/h4-10,12,19H,1-3H3,(H4,27,28,29,30)/b6-4+
InChIKeyFLYPOGYWGQZFNN-GQCTYLIASA-N
MW413.45 g/mol
LogP4.78
Rot. Bonds5

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

N'-[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide (PubChem CID 134225334) has the molecular formula C22H22F3N5 and a molecular weight of 413.45 g/mol. Its IUPAC name is N'-[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide.

Molecular Properties

Compound NameN'-[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide
PubChem CID134225334
Molecular FormulaC22H22F3N5
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC NameN'-[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide
SMILESCc1cc(C(/C=C/c2ccc(/N=C/N=C(N)N)c(C#N)c2)C(F)(F)F)cc(C)c1C
InChIInChI=1S/C22H22F3N5/c1-13-8-17(9-14(2)15(13)3)19(22(23,24)25)6-4-16-5-7-20(18(10-16)11-26)29-12-30-21(27)28/h4-10,12,19H,1-3H3,(H4,27,28,29,30)/b6-4+
InChIKeyFLYPOGYWGQZFNN-GQCTYLIASA-N
XLogP4.78
TPSA100.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.78
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)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide?
The IUPAC name of N'-[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide (CID 134225334) is N'-[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)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-trimethylphenyl)but-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide?
The canonical SMILES for N'-[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]-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)c1C.
What is the InChIKey of N'-[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide?
The InChIKey is FLYPOGYWGQZFNN-GQCTYLIASA-N. The full InChI is InChI=1S/C22H22F3N5/c1-13-8-17(9-14(2)15(13)3)19(22(23,24)25)6-4-16-5-7-20(18(10-16)11-26)29-12-30-21(27)28/h4-10,12,19H,1-3H3,(H4,27,28,29,30)/b6-4+.
What are the key properties of N'-[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide?
N'-[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide has a molecular weight of 413.45 g/mol, XLogP of 4.78, 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-trimethylphenyl)but-1-enyl]phenyl]-N-(diaminomethylidene)methanimidamide is sourced from PubChem (CID 134225334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).