N'-[2,5-dimethyl-4-[(E)-[3-(trifluoromethyl)phenyl]methoxyiminomethyl]phenyl]-N,N-dimethylmethanimidamide

C20H22F3N3O — CID 87490417

IUPACN'-[2,5-dimethyl-4-[(E)-[3-(trifluoromethyl)phenyl]methoxyiminomethyl]phenyl]-N,N-dimethylmethanimidamide
SMILESCc1cc(/N=C/N(C)C)c(C)cc1/C=N/OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H22F3N3O/c1-14-9-19(24-13-26(3)4)15(2)8-17(14)11-25-27-12-16-6-5-7-18(10-16)20(21,22)23/h5-11,13H,12H2,1-4H3/b24-13+,25-11+
InChIKeyVQMQGRDOCYEHMZ-MSQYTUQRSA-N
MW377.41 g/mol
LogP5.09
Rot. Bonds6

About N'-[2,5-dimethyl-4-[(E)-[3-(trifluoromethyl)phenyl]methoxyiminomethyl]phenyl]-N,N-dimethylmethanimidamide

N'-[2,5-dimethyl-4-[(E)-[3-(trifluoromethyl)phenyl]methoxyiminomethyl]phenyl]-N,N-dimethylmethanimidamide (PubChem CID 87490417) has the molecular formula C20H22F3N3O and a molecular weight of 377.41 g/mol. Its IUPAC name is N'-[2,5-dimethyl-4-[(E)-[3-(trifluoromethyl)phenyl]methoxyiminomethyl]phenyl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[2,5-dimethyl-4-[(E)-[3-(trifluoromethyl)phenyl]methoxyiminomethyl]phenyl]-N,N-dimethylmethanimidamide
PubChem CID87490417
Molecular FormulaC20H22F3N3O
Molecular Weight377.41 g/mol
Exact Mass377.17
IUPAC NameN'-[2,5-dimethyl-4-[(E)-[3-(trifluoromethyl)phenyl]methoxyiminomethyl]phenyl]-N,N-dimethylmethanimidamide
SMILESCc1cc(/N=C/N(C)C)c(C)cc1/C=N/OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H22F3N3O/c1-14-9-19(24-13-26(3)4)15(2)8-17(14)11-25-27-12-16-6-5-7-18(10-16)20(21,22)23/h5-11,13H,12H2,1-4H3/b24-13+,25-11+
InChIKeyVQMQGRDOCYEHMZ-MSQYTUQRSA-N
XLogP5.09
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.41
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2,5-dimethyl-4-[(E)-[3-(trifluoromethyl)phenyl]methoxyiminomethyl]phenyl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[2,5-dimethyl-4-[(E)-[3-(trifluoromethyl)phenyl]methoxyiminomethyl]phenyl]-N,N-dimethylmethanimidamide (CID 87490417) is N'-[2,5-dimethyl-4-[(E)-[3-(trifluoromethyl)phenyl]methoxyiminomethyl]phenyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[2,5-dimethyl-4-[(E)-[3-(trifluoromethyl)phenyl]methoxyiminomethyl]phenyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[2,5-dimethyl-4-[(E)-[3-(trifluoromethyl)phenyl]methoxyiminomethyl]phenyl]-N,N-dimethylmethanimidamide is Cc1cc(/N=C/N(C)C)c(C)cc1/C=N/OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-[2,5-dimethyl-4-[(E)-[3-(trifluoromethyl)phenyl]methoxyiminomethyl]phenyl]-N,N-dimethylmethanimidamide?
The InChIKey is VQMQGRDOCYEHMZ-MSQYTUQRSA-N. The full InChI is InChI=1S/C20H22F3N3O/c1-14-9-19(24-13-26(3)4)15(2)8-17(14)11-25-27-12-16-6-5-7-18(10-16)20(21,22)23/h5-11,13H,12H2,1-4H3/b24-13+,25-11+.
What are the key properties of N'-[2,5-dimethyl-4-[(E)-[3-(trifluoromethyl)phenyl]methoxyiminomethyl]phenyl]-N,N-dimethylmethanimidamide?
N'-[2,5-dimethyl-4-[(E)-[3-(trifluoromethyl)phenyl]methoxyiminomethyl]phenyl]-N,N-dimethylmethanimidamide has a molecular weight of 377.41 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,5-dimethyl-4-[(E)-[3-(trifluoromethyl)phenyl]methoxyiminomethyl]phenyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 87490417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).