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

C26H31F6N3O3 — CID 18925700

IUPAC2-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-tert-butyl-5-(trifluoromethyl)benzoate
SMILESCC(C)(C)c1ccc(C(F)(F)F)cc1C(=O)N=C(N)N.COC(=O)c1cc(C(F)(F)F)ccc1C(C)(C)C
InChIInChI=1S/C13H16F3N3O.C13H15F3O2/c1-12(2,3)9-5-4-7(13(14,15)16)6-8(9)10(20)19-11(17)18;1-12(2,3)10-6-5-8(13(14,15)16)7-9(10)11(17)18-4/h4-6H,1-3H3,(H4,17,18,19,20);5-7H,1-4H3
InChIKeyLZGGZGZPLSPNBB-UHFFFAOYSA-N
MW547.54 g/mol
LogP6.21
Rot. Bonds2

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

2-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-tert-butyl-5-(trifluoromethyl)benzoate (PubChem CID 18925700) has the molecular formula C26H31F6N3O3 and a molecular weight of 547.54 g/mol. Its IUPAC name is 2-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-tert-butyl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-tert-butyl-5-(trifluoromethyl)benzoate
PubChem CID18925700
Molecular FormulaC26H31F6N3O3
Molecular Weight547.54 g/mol
Exact Mass547.23
IUPAC Name2-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-tert-butyl-5-(trifluoromethyl)benzoate
SMILESCC(C)(C)c1ccc(C(F)(F)F)cc1C(=O)N=C(N)N.COC(=O)c1cc(C(F)(F)F)ccc1C(C)(C)C
InChIInChI=1S/C13H16F3N3O.C13H15F3O2/c1-12(2,3)9-5-4-7(13(14,15)16)6-8(9)10(20)19-11(17)18;1-12(2,3)10-6-5-8(13(14,15)16)7-9(10)11(17)18-4/h4-6H,1-3H3,(H4,17,18,19,20);5-7H,1-4H3
InChIKeyLZGGZGZPLSPNBB-UHFFFAOYSA-N
XLogP6.21
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.54
LogP ≤ 56.21
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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Related Compounds

Methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(diaminomethylideneamino)methyl]benzoate
CID 70652869
(4-Carbamoylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate
CID 27355692
Methyl 5-(aminomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate
CID 18476045
4-bromo-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-bromo-2-methyl-5-(trifluoromethyl)benzoate
CID 18925602
4-chloro-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 4-chloro-2-methyl-5-(trifluoromethyl)benzoate
CID 18925605
N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;methyl 2-fluoro-5-(trifluoromethyl)benzoate
CID 18925608
4-chloro-N-(diaminomethylidene)-2,5-bis(trifluoromethyl)benzamide;methyl 4-chloro-2,5-bis(trifluoromethyl)benzoate
CID 18925618
N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;methyl 2-methyl-5-(trifluoromethyl)benzoate
CID 18925621
N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide;methyl 2-propyl-5-(trifluoromethyl)benzoate
CID 18925629
2-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-butyl-5-(trifluoromethyl)benzoate
CID 18925632
N-(diaminomethylidene)-2,4-bis(trifluoromethyl)benzamide;methyl 2,4-bis(trifluoromethyl)benzoate
CID 18925642
N-(diaminomethylidene)-2-fluoro-3-(trifluoromethyl)benzamide;methyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 18925653

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-tert-butyl-5-(trifluoromethyl)benzoate?
The IUPAC name of 2-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-tert-butyl-5-(trifluoromethyl)benzoate (CID 18925700) is 2-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-tert-butyl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-tert-butyl-5-(trifluoromethyl)benzoate?
The canonical SMILES for 2-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-tert-butyl-5-(trifluoromethyl)benzoate is CC(C)(C)c1ccc(C(F)(F)F)cc1C(=O)N=C(N)N.COC(=O)c1cc(C(F)(F)F)ccc1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-tert-butyl-5-(trifluoromethyl)benzoate?
The InChIKey is LZGGZGZPLSPNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O.C13H15F3O2/c1-12(2,3)9-5-4-7(13(14,15)16)6-8(9)10(20)19-11(17)18;1-12(2,3)10-6-5-8(13(14,15)16)7-9(10)11(17)18-4/h4-6H,1-3H3,(H4,17,18,19,20);5-7H,1-4H3.
What are the key properties of 2-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-tert-butyl-5-(trifluoromethyl)benzoate?
2-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-tert-butyl-5-(trifluoromethyl)benzoate has a molecular weight of 547.54 g/mol, XLogP of 6.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide;methyl 2-tert-butyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 18925700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).