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

C24H27F6N3O3 — CID 18925686

IUPACN-(diaminomethylidene)-2-ethyl-4-methyl-5-(trifluoromethyl)benzamide;methyl 2-ethyl-4-methyl-5-(trifluoromethyl)benzoate
SMILESCCc1cc(C)c(C(F)(F)F)cc1C(=O)N=C(N)N.CCc1cc(C)c(C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C12H14F3N3O.C12H13F3O2/c1-3-7-4-6(2)9(12(13,14)15)5-8(7)10(19)18-11(16)17;1-4-8-5-7(2)10(12(13,14)15)6-9(8)11(16)17-3/h4-5H,3H2,1-2H3,(H4,16,17,18,19);5-6H,4H2,1-3H3
InChIKeyHPCSCRBLVPMJGP-UHFFFAOYSA-N
MW519.49 g/mol
LogP5.35
Rot. Bonds4

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

N-(diaminomethylidene)-2-ethyl-4-methyl-5-(trifluoromethyl)benzamide;methyl 2-ethyl-4-methyl-5-(trifluoromethyl)benzoate (PubChem CID 18925686) has the molecular formula C24H27F6N3O3 and a molecular weight of 519.49 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-ethyl-4-methyl-5-(trifluoromethyl)benzamide;methyl 2-ethyl-4-methyl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-ethyl-4-methyl-5-(trifluoromethyl)benzamide;methyl 2-ethyl-4-methyl-5-(trifluoromethyl)benzoate
PubChem CID18925686
Molecular FormulaC24H27F6N3O3
Molecular Weight519.49 g/mol
Exact Mass519.20
IUPAC NameN-(diaminomethylidene)-2-ethyl-4-methyl-5-(trifluoromethyl)benzamide;methyl 2-ethyl-4-methyl-5-(trifluoromethyl)benzoate
SMILESCCc1cc(C)c(C(F)(F)F)cc1C(=O)N=C(N)N.CCc1cc(C)c(C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C12H14F3N3O.C12H13F3O2/c1-3-7-4-6(2)9(12(13,14)15)5-8(7)10(19)18-11(16)17;1-4-8-5-7(2)10(12(13,14)15)6-9(8)11(16)17-3/h4-5H,3H2,1-2H3,(H4,16,17,18,19);5-6H,4H2,1-3H3
InChIKeyHPCSCRBLVPMJGP-UHFFFAOYSA-N
XLogP5.35
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.49
LogP ≤ 55.35
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-ethyl-4-methyl-5-(trifluoromethyl)benzamide;methyl 2-ethyl-4-methyl-5-(trifluoromethyl)benzoate?
The IUPAC name of N-(diaminomethylidene)-2-ethyl-4-methyl-5-(trifluoromethyl)benzamide;methyl 2-ethyl-4-methyl-5-(trifluoromethyl)benzoate (CID 18925686) is N-(diaminomethylidene)-2-ethyl-4-methyl-5-(trifluoromethyl)benzamide;methyl 2-ethyl-4-methyl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for N-(diaminomethylidene)-2-ethyl-4-methyl-5-(trifluoromethyl)benzamide;methyl 2-ethyl-4-methyl-5-(trifluoromethyl)benzoate?
The canonical SMILES for N-(diaminomethylidene)-2-ethyl-4-methyl-5-(trifluoromethyl)benzamide;methyl 2-ethyl-4-methyl-5-(trifluoromethyl)benzoate is CCc1cc(C)c(C(F)(F)F)cc1C(=O)N=C(N)N.CCc1cc(C)c(C(F)(F)F)cc1C(=O)OC.
What is the InChIKey of N-(diaminomethylidene)-2-ethyl-4-methyl-5-(trifluoromethyl)benzamide;methyl 2-ethyl-4-methyl-5-(trifluoromethyl)benzoate?
The InChIKey is HPCSCRBLVPMJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O.C12H13F3O2/c1-3-7-4-6(2)9(12(13,14)15)5-8(7)10(19)18-11(16)17;1-4-8-5-7(2)10(12(13,14)15)6-9(8)11(16)17-3/h4-5H,3H2,1-2H3,(H4,16,17,18,19);5-6H,4H2,1-3H3.
What are the key properties of N-(diaminomethylidene)-2-ethyl-4-methyl-5-(trifluoromethyl)benzamide;methyl 2-ethyl-4-methyl-5-(trifluoromethyl)benzoate?
N-(diaminomethylidene)-2-ethyl-4-methyl-5-(trifluoromethyl)benzamide;methyl 2-ethyl-4-methyl-5-(trifluoromethyl)benzoate has a molecular weight of 519.49 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-ethyl-4-methyl-5-(trifluoromethyl)benzamide;methyl 2-ethyl-4-methyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 18925686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).