N-(diaminomethylidene)-2,4-dimethyl-5-(trifluoromethyl)benzamide;methyl 2,4-dimethyl-5-(trifluoromethyl)benzoate

C22H23F6N3O3 — CID 18925676

IUPACN-(diaminomethylidene)-2,4-dimethyl-5-(trifluoromethyl)benzamide;methyl 2,4-dimethyl-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)c(C)cc1C.Cc1cc(C)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C11H12F3N3O.C11H11F3O2/c1-5-3-6(2)8(11(12,13)14)4-7(5)9(18)17-10(15)16;1-6-4-7(2)9(11(12,13)14)5-8(6)10(15)16-3/h3-4H,1-2H3,(H4,15,16,17,18);4-5H,1-3H3
InChIKeyYFCJSGWIKOXOFP-UHFFFAOYSA-N
MW491.43 g/mol
LogP4.84
Rot. Bonds2

About N-(diaminomethylidene)-2,4-dimethyl-5-(trifluoromethyl)benzamide;methyl 2,4-dimethyl-5-(trifluoromethyl)benzoate

N-(diaminomethylidene)-2,4-dimethyl-5-(trifluoromethyl)benzamide;methyl 2,4-dimethyl-5-(trifluoromethyl)benzoate (PubChem CID 18925676) has the molecular formula C22H23F6N3O3 and a molecular weight of 491.43 g/mol. Its IUPAC name is N-(diaminomethylidene)-2,4-dimethyl-5-(trifluoromethyl)benzamide;methyl 2,4-dimethyl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound NameN-(diaminomethylidene)-2,4-dimethyl-5-(trifluoromethyl)benzamide;methyl 2,4-dimethyl-5-(trifluoromethyl)benzoate
PubChem CID18925676
Molecular FormulaC22H23F6N3O3
Molecular Weight491.43 g/mol
Exact Mass491.16
IUPAC NameN-(diaminomethylidene)-2,4-dimethyl-5-(trifluoromethyl)benzamide;methyl 2,4-dimethyl-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)c(C)cc1C.Cc1cc(C)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C11H12F3N3O.C11H11F3O2/c1-5-3-6(2)8(11(12,13)14)4-7(5)9(18)17-10(15)16;1-6-4-7(2)9(11(12,13)14)5-8(6)10(15)16-3/h3-4H,1-2H3,(H4,15,16,17,18);4-5H,1-3H3
InChIKeyYFCJSGWIKOXOFP-UHFFFAOYSA-N
XLogP4.84
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.43
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(diaminomethylidene)-2,4-dimethyl-5-(trifluoromethyl)benzamide;methyl 2,4-dimethyl-5-(trifluoromethyl)benzoate?
The IUPAC name of N-(diaminomethylidene)-2,4-dimethyl-5-(trifluoromethyl)benzamide;methyl 2,4-dimethyl-5-(trifluoromethyl)benzoate (CID 18925676) is N-(diaminomethylidene)-2,4-dimethyl-5-(trifluoromethyl)benzamide;methyl 2,4-dimethyl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for N-(diaminomethylidene)-2,4-dimethyl-5-(trifluoromethyl)benzamide;methyl 2,4-dimethyl-5-(trifluoromethyl)benzoate?
The canonical SMILES for N-(diaminomethylidene)-2,4-dimethyl-5-(trifluoromethyl)benzamide;methyl 2,4-dimethyl-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)c(C)cc1C.Cc1cc(C)c(C(F)(F)F)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2,4-dimethyl-5-(trifluoromethyl)benzamide;methyl 2,4-dimethyl-5-(trifluoromethyl)benzoate?
The InChIKey is YFCJSGWIKOXOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O.C11H11F3O2/c1-5-3-6(2)8(11(12,13)14)4-7(5)9(18)17-10(15)16;1-6-4-7(2)9(11(12,13)14)5-8(6)10(15)16-3/h3-4H,1-2H3,(H4,15,16,17,18);4-5H,1-3H3.
What are the key properties of N-(diaminomethylidene)-2,4-dimethyl-5-(trifluoromethyl)benzamide;methyl 2,4-dimethyl-5-(trifluoromethyl)benzoate?
N-(diaminomethylidene)-2,4-dimethyl-5-(trifluoromethyl)benzamide;methyl 2,4-dimethyl-5-(trifluoromethyl)benzoate has a molecular weight of 491.43 g/mol, XLogP of 4.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2,4-dimethyl-5-(trifluoromethyl)benzamide;methyl 2,4-dimethyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 18925676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).