2-butyl-4-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide

C17H24F3N3O — CID 18925748

IUPAC2-butyl-4-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
SMILESCCCCc1cc(C(C)(C)C)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C17H24F3N3O/c1-5-6-7-10-8-12(16(2,3)4)13(17(18,19)20)9-11(10)14(24)23-15(21)22/h8-9H,5-7H2,1-4H3,(H4,21,22,23,24)
InChIKeyGTRKXMHZAOAETM-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.76
Rot. Bonds4

About 2-butyl-4-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide

2-butyl-4-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide (PubChem CID 18925748) has the molecular formula C17H24F3N3O and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-butyl-4-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-butyl-4-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
PubChem CID18925748
Molecular FormulaC17H24F3N3O
Molecular Weight343.39 g/mol
Exact Mass343.19
IUPAC Name2-butyl-4-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
SMILESCCCCc1cc(C(C)(C)C)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C17H24F3N3O/c1-5-6-7-10-8-12(16(2,3)4)13(17(18,19)20)9-11(10)14(24)23-15(21)22/h8-9H,5-7H2,1-4H3,(H4,21,22,23,24)
InChIKeyGTRKXMHZAOAETM-UHFFFAOYSA-N
XLogP3.76
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 2-butyl-4-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-butyl-4-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide (CID 18925748) is 2-butyl-4-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-butyl-4-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-butyl-4-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide is CCCCc1cc(C(C)(C)C)c(C(F)(F)F)cc1C(=O)N=C(N)N.
What is the InChIKey of 2-butyl-4-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide?
The InChIKey is GTRKXMHZAOAETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O/c1-5-6-7-10-8-12(16(2,3)4)13(17(18,19)20)9-11(10)14(24)23-15(21)22/h8-9H,5-7H2,1-4H3,(H4,21,22,23,24).
What are the key properties of 2-butyl-4-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide?
2-butyl-4-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide has a molecular weight of 343.39 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 18925748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).