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

C26H31F6N3O3 — CID 18925632

IUPAC2-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-butyl-5-(trifluoromethyl)benzoate
SMILESCCCCc1ccc(C(F)(F)F)cc1C(=O)N=C(N)N.CCCCc1ccc(C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C13H16F3N3O.C13H15F3O2/c1-2-3-4-8-5-6-9(13(14,15)16)7-10(8)11(20)19-12(17)18;1-3-4-5-9-6-7-10(13(14,15)16)8-11(9)12(17)18-2/h5-7H,2-4H2,1H3,(H4,17,18,19,20);6-8H,3-5H2,1-2H3
InChIKeyNOSZRLCCSRJEHC-UHFFFAOYSA-N
MW547.54 g/mol
LogP6.30
Rot. Bonds8

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

2-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-butyl-5-(trifluoromethyl)benzoate (PubChem CID 18925632) has the molecular formula C26H31F6N3O3 and a molecular weight of 547.54 g/mol. Its IUPAC name is 2-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-butyl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-butyl-5-(trifluoromethyl)benzoate
PubChem CID18925632
Molecular FormulaC26H31F6N3O3
Molecular Weight547.54 g/mol
Exact Mass547.23
IUPAC Name2-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-butyl-5-(trifluoromethyl)benzoate
SMILESCCCCc1ccc(C(F)(F)F)cc1C(=O)N=C(N)N.CCCCc1ccc(C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C13H16F3N3O.C13H15F3O2/c1-2-3-4-8-5-6-9(13(14,15)16)7-10(8)11(20)19-12(17)18;1-3-4-5-9-6-7-10(13(14,15)16)8-11(9)12(17)18-2/h5-7H,2-4H2,1H3,(H4,17,18,19,20);6-8H,3-5H2,1-2H3
InChIKeyNOSZRLCCSRJEHC-UHFFFAOYSA-N
XLogP6.30
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.54
LogP ≤ 56.30
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'}

Analyze 2-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-butyl-5-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-butyl-5-(trifluoromethyl)benzoate?
The IUPAC name of 2-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-butyl-5-(trifluoromethyl)benzoate (CID 18925632) is 2-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-butyl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-butyl-5-(trifluoromethyl)benzoate?
The canonical SMILES for 2-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-butyl-5-(trifluoromethyl)benzoate is CCCCc1ccc(C(F)(F)F)cc1C(=O)N=C(N)N.CCCCc1ccc(C(F)(F)F)cc1C(=O)OC.
What is the InChIKey of 2-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-butyl-5-(trifluoromethyl)benzoate?
The InChIKey is NOSZRLCCSRJEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O.C13H15F3O2/c1-2-3-4-8-5-6-9(13(14,15)16)7-10(8)11(20)19-12(17)18;1-3-4-5-9-6-7-10(13(14,15)16)8-11(9)12(17)18-2/h5-7H,2-4H2,1H3,(H4,17,18,19,20);6-8H,3-5H2,1-2H3.
What are the key properties of 2-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-butyl-5-(trifluoromethyl)benzoate?
2-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-butyl-5-(trifluoromethyl)benzoate has a molecular weight of 547.54 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-butyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 18925632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).