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

C22H17F6N5O3 — CID 18925709

IUPAC4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)c(C#N)cc1C.Cc1cc(C#N)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C11H9F3N4O.C11H8F3NO2/c1-5-2-6(4-15)8(11(12,13)14)3-7(5)9(19)18-10(16)17;1-6-3-7(5-15)9(11(12,13)14)4-8(6)10(16)17-2/h2-3H,1H3,(H4,16,17,18,19);3-4H,1-2H3
InChIKeyYUZDGBLEEREGSW-UHFFFAOYSA-N
MW513.40 g/mol
LogP3.97
Rot. Bonds2

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

4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate (PubChem CID 18925709) has the molecular formula C22H17F6N5O3 and a molecular weight of 513.40 g/mol. Its IUPAC name is 4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate
PubChem CID18925709
Molecular FormulaC22H17F6N5O3
Molecular Weight513.40 g/mol
Exact Mass513.12
IUPAC Name4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)c(C#N)cc1C.Cc1cc(C#N)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C11H9F3N4O.C11H8F3NO2/c1-5-2-6(4-15)8(11(12,13)14)3-7(5)9(19)18-10(16)17;1-6-3-7(5-15)9(11(12,13)14)4-8(6)10(16)17-2/h2-3H,1H3,(H4,16,17,18,19);3-4H,1-2H3
InChIKeyYUZDGBLEEREGSW-UHFFFAOYSA-N
XLogP3.97
TPSA155.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.40
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate?
The IUPAC name of 4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate (CID 18925709) is 4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for 4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate?
The canonical SMILES for 4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)c(C#N)cc1C.Cc1cc(C#N)c(C(F)(F)F)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate?
The InChIKey is YUZDGBLEEREGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O.C11H8F3NO2/c1-5-2-6(4-15)8(11(12,13)14)3-7(5)9(19)18-10(16)17;1-6-3-7(5-15)9(11(12,13)14)4-8(6)10(16)17-2/h2-3H,1H3,(H4,16,17,18,19);3-4H,1-2H3.
What are the key properties of 4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate?
4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate has a molecular weight of 513.40 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-cyano-2-methyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 18925709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).