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

C20H17ClF3N5 — CID 134222082

IUPACN'-[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide
SMILESCc1cc(Cl)cc(C(/C=C/c2ccc(/N=C/N=C(N)N)c(C#N)c2)C(F)(F)F)c1
InChIInChI=1S/C20H17ClF3N5/c1-12-6-14(9-16(21)7-12)17(20(22,23)24)4-2-13-3-5-18(15(8-13)10-25)28-11-29-19(26)27/h2-9,11,17H,1H3,(H4,26,27,28,29)/b4-2+
InChIKeyUIWMTFMFRUXDHT-DUXPYHPUSA-N
MW419.84 g/mol
LogP4.81
Rot. Bonds5

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

N'-[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide (PubChem CID 134222082) has the molecular formula C20H17ClF3N5 and a molecular weight of 419.84 g/mol. Its IUPAC name is N'-[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide.

Molecular Properties

Compound NameN'-[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide
PubChem CID134222082
Molecular FormulaC20H17ClF3N5
Molecular Weight419.84 g/mol
Exact Mass419.11
IUPAC NameN'-[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide
SMILESCc1cc(Cl)cc(C(/C=C/c2ccc(/N=C/N=C(N)N)c(C#N)c2)C(F)(F)F)c1
InChIInChI=1S/C20H17ClF3N5/c1-12-6-14(9-16(21)7-12)17(20(22,23)24)4-2-13-3-5-18(15(8-13)10-25)28-11-29-19(26)27/h2-9,11,17H,1H3,(H4,26,27,28,29)/b4-2+
InChIKeyUIWMTFMFRUXDHT-DUXPYHPUSA-N
XLogP4.81
TPSA100.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 54.81
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-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide?
The IUPAC name of N'-[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide (CID 134222082) is N'-[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide.
What is the SMILES notation for N'-[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide?
The canonical SMILES for N'-[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide is Cc1cc(Cl)cc(C(/C=C/c2ccc(/N=C/N=C(N)N)c(C#N)c2)C(F)(F)F)c1.
What is the InChIKey of N'-[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide?
The InChIKey is UIWMTFMFRUXDHT-DUXPYHPUSA-N. The full InChI is InChI=1S/C20H17ClF3N5/c1-12-6-14(9-16(21)7-12)17(20(22,23)24)4-2-13-3-5-18(15(8-13)10-25)28-11-29-19(26)27/h2-9,11,17H,1H3,(H4,26,27,28,29)/b4-2+.
What are the key properties of N'-[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide?
N'-[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide has a molecular weight of 419.84 g/mol, XLogP of 4.81, 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-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-cyanophenyl]-N-(diaminomethylidene)methanimidamide is sourced from PubChem (CID 134222082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).