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

C20H19F6N3O3 — CID 18925621

IUPACN-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 2-methyl-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1C.Cc1ccc(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C10H10F3N3O.C10H9F3O2/c1-5-2-3-6(10(11,12)13)4-7(5)8(17)16-9(14)15;1-6-3-4-7(10(11,12)13)5-8(6)9(14)15-2/h2-4H,1H3,(H4,14,15,16,17);3-5H,1-2H3
InChIKeyGOGIXKZIGRQVME-UHFFFAOYSA-N
MW463.38 g/mol
LogP4.23
Rot. Bonds2

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

N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 2-methyl-5-(trifluoromethyl)benzoate (PubChem CID 18925621) has the molecular formula C20H19F6N3O3 and a molecular weight of 463.38 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 2-methyl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 2-methyl-5-(trifluoromethyl)benzoate
PubChem CID18925621
Molecular FormulaC20H19F6N3O3
Molecular Weight463.38 g/mol
Exact Mass463.13
IUPAC NameN-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 2-methyl-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1C.Cc1ccc(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C10H10F3N3O.C10H9F3O2/c1-5-2-3-6(10(11,12)13)4-7(5)8(17)16-9(14)15;1-6-3-4-7(10(11,12)13)5-8(6)9(14)15-2/h2-4H,1H3,(H4,14,15,16,17);3-5H,1-2H3
InChIKeyGOGIXKZIGRQVME-UHFFFAOYSA-N
XLogP4.23
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 54.23
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-methyl-5-(trifluoromethyl)benzamide;methyl 2-methyl-5-(trifluoromethyl)benzoate?
The IUPAC name of N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 2-methyl-5-(trifluoromethyl)benzoate (CID 18925621) is N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 2-methyl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 2-methyl-5-(trifluoromethyl)benzoate?
The canonical SMILES for N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 2-methyl-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)ccc1C.Cc1ccc(C(F)(F)F)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 2-methyl-5-(trifluoromethyl)benzoate?
The InChIKey is GOGIXKZIGRQVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O.C10H9F3O2/c1-5-2-3-6(10(11,12)13)4-7(5)8(17)16-9(14)15;1-6-3-4-7(10(11,12)13)5-8(6)9(14)15-2/h2-4H,1H3,(H4,14,15,16,17);3-5H,1-2H3.
What are the key properties of N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 2-methyl-5-(trifluoromethyl)benzoate?
N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 2-methyl-5-(trifluoromethyl)benzoate has a molecular weight of 463.38 g/mol, XLogP of 4.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 2-methyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 18925621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).