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

C20H17Br2F6N3O3 — CID 18925602

IUPAC4-bromo-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-bromo-2-methyl-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)c(Br)cc1C.Cc1cc(Br)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C10H9BrF3N3O.C10H8BrF3O2/c1-4-2-7(11)6(10(12,13)14)3-5(4)8(18)17-9(15)16;1-5-3-8(11)7(10(12,13)14)4-6(5)9(15)16-2/h2-3H,1H3,(H4,15,16,17,18);3-4H,1-2H3
InChIKeyNIZTWHFIQVUUQN-UHFFFAOYSA-N
MW621.17 g/mol
LogP5.75
Rot. Bonds2

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

4-bromo-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-bromo-2-methyl-5-(trifluoromethyl)benzoate (PubChem CID 18925602) has the molecular formula C20H17Br2F6N3O3 and a molecular weight of 621.17 g/mol. Its IUPAC name is 4-bromo-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-bromo-2-methyl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name4-bromo-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-bromo-2-methyl-5-(trifluoromethyl)benzoate
PubChem CID18925602
Molecular FormulaC20H17Br2F6N3O3
Molecular Weight621.17 g/mol
Exact Mass618.95
IUPAC Name4-bromo-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-bromo-2-methyl-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)c(Br)cc1C.Cc1cc(Br)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C10H9BrF3N3O.C10H8BrF3O2/c1-4-2-7(11)6(10(12,13)14)3-5(4)8(18)17-9(15)16;1-5-3-8(11)7(10(12,13)14)4-6(5)9(15)16-2/h2-3H,1H3,(H4,15,16,17,18);3-4H,1-2H3
InChIKeyNIZTWHFIQVUUQN-UHFFFAOYSA-N
XLogP5.75
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.17
LogP ≤ 55.75
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 4-bromo-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-bromo-2-methyl-5-(trifluoromethyl)benzoate?
The IUPAC name of 4-bromo-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-bromo-2-methyl-5-(trifluoromethyl)benzoate (CID 18925602) is 4-bromo-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-bromo-2-methyl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for 4-bromo-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-bromo-2-methyl-5-(trifluoromethyl)benzoate?
The canonical SMILES for 4-bromo-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-bromo-2-methyl-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)c(Br)cc1C.Cc1cc(Br)c(C(F)(F)F)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-bromo-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-bromo-2-methyl-5-(trifluoromethyl)benzoate?
The InChIKey is NIZTWHFIQVUUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3N3O.C10H8BrF3O2/c1-4-2-7(11)6(10(12,13)14)3-5(4)8(18)17-9(15)16;1-5-3-8(11)7(10(12,13)14)4-6(5)9(15)16-2/h2-3H,1H3,(H4,15,16,17,18);3-4H,1-2H3.
What are the key properties of 4-bromo-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-bromo-2-methyl-5-(trifluoromethyl)benzoate?
4-bromo-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-bromo-2-methyl-5-(trifluoromethyl)benzoate has a molecular weight of 621.17 g/mol, XLogP of 5.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-bromo-2-methyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 18925602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).