N-(aminomethylidene)-N'-[4-[(E)-3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanimidamide

C18H14Cl2F3N3 — CID 134221931

IUPACN-(aminomethylidene)-N'-[4-[(E)-3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanimidamide
SMILESN/C=N/C=N/c1ccc(/C=C/C(c2cccc(Cl)c2Cl)C(F)(F)F)cc1
InChIInChI=1S/C18H14Cl2F3N3/c19-16-3-1-2-14(17(16)20)15(18(21,22)23)9-6-12-4-7-13(8-5-12)26-11-25-10-24/h1-11,15H,(H2,24,25,26)/b9-6+
InChIKeyCINCTPQCCQJIGN-RMKNXTFCSA-N
MW400.23 g/mol
LogP6.00
Rot. Bonds5

About N-(aminomethylidene)-N'-[4-[(E)-3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanimidamide

N-(aminomethylidene)-N'-[4-[(E)-3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanimidamide (PubChem CID 134221931) has the molecular formula C18H14Cl2F3N3 and a molecular weight of 400.23 g/mol. Its IUPAC name is N-(aminomethylidene)-N'-[4-[(E)-3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanimidamide.

Molecular Properties

Compound NameN-(aminomethylidene)-N'-[4-[(E)-3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanimidamide
PubChem CID134221931
Molecular FormulaC18H14Cl2F3N3
Molecular Weight400.23 g/mol
Exact Mass399.05
IUPAC NameN-(aminomethylidene)-N'-[4-[(E)-3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanimidamide
SMILESN/C=N/C=N/c1ccc(/C=C/C(c2cccc(Cl)c2Cl)C(F)(F)F)cc1
InChIInChI=1S/C18H14Cl2F3N3/c19-16-3-1-2-14(17(16)20)15(18(21,22)23)9-6-12-4-7-13(8-5-12)26-11-25-10-24/h1-11,15H,(H2,24,25,26)/b9-6+
InChIKeyCINCTPQCCQJIGN-RMKNXTFCSA-N
XLogP6.00
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.23
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(aminomethylidene)-N'-[4-[(E)-3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanimidamide?
The IUPAC name of N-(aminomethylidene)-N'-[4-[(E)-3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanimidamide (CID 134221931) is N-(aminomethylidene)-N'-[4-[(E)-3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanimidamide.
What is the SMILES notation for N-(aminomethylidene)-N'-[4-[(E)-3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanimidamide?
The canonical SMILES for N-(aminomethylidene)-N'-[4-[(E)-3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanimidamide is N/C=N/C=N/c1ccc(/C=C/C(c2cccc(Cl)c2Cl)C(F)(F)F)cc1.
What is the InChIKey of N-(aminomethylidene)-N'-[4-[(E)-3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanimidamide?
The InChIKey is CINCTPQCCQJIGN-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H14Cl2F3N3/c19-16-3-1-2-14(17(16)20)15(18(21,22)23)9-6-12-4-7-13(8-5-12)26-11-25-10-24/h1-11,15H,(H2,24,25,26)/b9-6+.
What are the key properties of N-(aminomethylidene)-N'-[4-[(E)-3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanimidamide?
N-(aminomethylidene)-N'-[4-[(E)-3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanimidamide has a molecular weight of 400.23 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethylidene)-N'-[4-[(E)-3-(2,3-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methanimidamide is sourced from PubChem (CID 134221931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).