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

C18H13F8N3O3 — CID 18925608

IUPACN-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;methyl 2-fluoro-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1F.NC(N)=NC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C9H7F4N3O.C9H6F4O2/c10-6-2-1-4(9(11,12)13)3-5(6)7(17)16-8(14)15;1-15-8(14)6-4-5(9(11,12)13)2-3-7(6)10/h1-3H,(H4,14,15,16,17);2-4H,1H3
InChIKeyIPGLBHIQGHTZJY-UHFFFAOYSA-N
MW471.30 g/mol
LogP3.89
Rot. Bonds2

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

N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;methyl 2-fluoro-5-(trifluoromethyl)benzoate (PubChem CID 18925608) has the molecular formula C18H13F8N3O3 and a molecular weight of 471.30 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;methyl 2-fluoro-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;methyl 2-fluoro-5-(trifluoromethyl)benzoate
PubChem CID18925608
Molecular FormulaC18H13F8N3O3
Molecular Weight471.30 g/mol
Exact Mass471.08
IUPAC NameN-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;methyl 2-fluoro-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1F.NC(N)=NC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C9H7F4N3O.C9H6F4O2/c10-6-2-1-4(9(11,12)13)3-5(6)7(17)16-8(14)15;1-15-8(14)6-4-5(9(11,12)13)2-3-7(6)10/h1-3H,(H4,14,15,16,17);2-4H,1H3
InChIKeyIPGLBHIQGHTZJY-UHFFFAOYSA-N
XLogP3.89
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.30
LogP ≤ 53.89
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-fluoro-5-(trifluoromethyl)benzamide;methyl 2-fluoro-5-(trifluoromethyl)benzoate?
The IUPAC name of N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;methyl 2-fluoro-5-(trifluoromethyl)benzoate (CID 18925608) is N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;methyl 2-fluoro-5-(trifluoromethyl)benzoate.
What is the SMILES notation for N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;methyl 2-fluoro-5-(trifluoromethyl)benzoate?
The canonical SMILES for N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;methyl 2-fluoro-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)ccc1F.NC(N)=NC(=O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;methyl 2-fluoro-5-(trifluoromethyl)benzoate?
The InChIKey is IPGLBHIQGHTZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4N3O.C9H6F4O2/c10-6-2-1-4(9(11,12)13)3-5(6)7(17)16-8(14)15;1-15-8(14)6-4-5(9(11,12)13)2-3-7(6)10/h1-3H,(H4,14,15,16,17);2-4H,1H3.
What are the key properties of N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;methyl 2-fluoro-5-(trifluoromethyl)benzoate?
N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;methyl 2-fluoro-5-(trifluoromethyl)benzoate has a molecular weight of 471.30 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;methyl 2-fluoro-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 18925608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).