N-(diaminomethylidene)-2,4-bis(trifluoromethyl)benzamide;methyl 2,4-bis(trifluoromethyl)benzoate

C20H13F12N3O3 — CID 18925642

IUPACN-(diaminomethylidene)-2,4-bis(trifluoromethyl)benzamide;methyl 2,4-bis(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F.NC(N)=NC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C10H7F6N3O.C10H6F6O2/c11-9(12,13)4-1-2-5(7(20)19-8(17)18)6(3-4)10(14,15)16;1-18-8(17)6-3-2-5(9(11,12)13)4-7(6)10(14,15)16/h1-3H,(H4,17,18,19,20);2-4H,1H3
InChIKeyJOMHEHVWVZQAOP-UHFFFAOYSA-N
MW571.32 g/mol
LogP5.65
Rot. Bonds2

About N-(diaminomethylidene)-2,4-bis(trifluoromethyl)benzamide;methyl 2,4-bis(trifluoromethyl)benzoate

N-(diaminomethylidene)-2,4-bis(trifluoromethyl)benzamide;methyl 2,4-bis(trifluoromethyl)benzoate (PubChem CID 18925642) has the molecular formula C20H13F12N3O3 and a molecular weight of 571.32 g/mol. Its IUPAC name is N-(diaminomethylidene)-2,4-bis(trifluoromethyl)benzamide;methyl 2,4-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound NameN-(diaminomethylidene)-2,4-bis(trifluoromethyl)benzamide;methyl 2,4-bis(trifluoromethyl)benzoate
PubChem CID18925642
Molecular FormulaC20H13F12N3O3
Molecular Weight571.32 g/mol
Exact Mass571.08
IUPAC NameN-(diaminomethylidene)-2,4-bis(trifluoromethyl)benzamide;methyl 2,4-bis(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F.NC(N)=NC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C10H7F6N3O.C10H6F6O2/c11-9(12,13)4-1-2-5(7(20)19-8(17)18)6(3-4)10(14,15)16;1-18-8(17)6-3-2-5(9(11,12)13)4-7(6)10(14,15)16/h1-3H,(H4,17,18,19,20);2-4H,1H3
InChIKeyJOMHEHVWVZQAOP-UHFFFAOYSA-N
XLogP5.65
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.32
LogP ≤ 55.65
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)-2,4-bis(trifluoromethyl)benzamide;methyl 2,4-bis(trifluoromethyl)benzoate?
The IUPAC name of N-(diaminomethylidene)-2,4-bis(trifluoromethyl)benzamide;methyl 2,4-bis(trifluoromethyl)benzoate (CID 18925642) is N-(diaminomethylidene)-2,4-bis(trifluoromethyl)benzamide;methyl 2,4-bis(trifluoromethyl)benzoate.
What is the SMILES notation for N-(diaminomethylidene)-2,4-bis(trifluoromethyl)benzamide;methyl 2,4-bis(trifluoromethyl)benzoate?
The canonical SMILES for N-(diaminomethylidene)-2,4-bis(trifluoromethyl)benzamide;methyl 2,4-bis(trifluoromethyl)benzoate is COC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F.NC(N)=NC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of N-(diaminomethylidene)-2,4-bis(trifluoromethyl)benzamide;methyl 2,4-bis(trifluoromethyl)benzoate?
The InChIKey is JOMHEHVWVZQAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F6N3O.C10H6F6O2/c11-9(12,13)4-1-2-5(7(20)19-8(17)18)6(3-4)10(14,15)16;1-18-8(17)6-3-2-5(9(11,12)13)4-7(6)10(14,15)16/h1-3H,(H4,17,18,19,20);2-4H,1H3.
What are the key properties of N-(diaminomethylidene)-2,4-bis(trifluoromethyl)benzamide;methyl 2,4-bis(trifluoromethyl)benzoate?
N-(diaminomethylidene)-2,4-bis(trifluoromethyl)benzamide;methyl 2,4-bis(trifluoromethyl)benzoate has a molecular weight of 571.32 g/mol, XLogP of 5.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2,4-bis(trifluoromethyl)benzamide;methyl 2,4-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 18925642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).