3-tert-butyl-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide

C13H15ClF3N3O — CID 15383120

IUPAC3-tert-butyl-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)c1cc(C(F)(F)F)cc(C(=O)N=C(N)N)c1Cl
InChIInChI=1S/C13H15ClF3N3O/c1-12(2,3)8-5-6(13(15,16)17)4-7(9(8)14)10(21)20-11(18)19/h4-5H,1-3H3,(H4,18,19,20,21)
InChIKeyWMWMLIWEIIWVIV-UHFFFAOYSA-N
MW321.73 g/mol
LogP3.07
Rot. Bonds1

About 3-tert-butyl-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide

3-tert-butyl-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide (PubChem CID 15383120) has the molecular formula C13H15ClF3N3O and a molecular weight of 321.73 g/mol. Its IUPAC name is 3-tert-butyl-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-tert-butyl-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
PubChem CID15383120
Molecular FormulaC13H15ClF3N3O
Molecular Weight321.73 g/mol
Exact Mass321.09
IUPAC Name3-tert-butyl-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)c1cc(C(F)(F)F)cc(C(=O)N=C(N)N)c1Cl
InChIInChI=1S/C13H15ClF3N3O/c1-12(2,3)8-5-6(13(15,16)17)4-7(9(8)14)10(21)20-11(18)19/h4-5H,1-3H3,(H4,18,19,20,21)
InChIKeyWMWMLIWEIIWVIV-UHFFFAOYSA-N
XLogP3.07
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 53.07
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 3-tert-butyl-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-tert-butyl-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide (CID 15383120) is 3-tert-butyl-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-tert-butyl-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-tert-butyl-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide is CC(C)(C)c1cc(C(F)(F)F)cc(C(=O)N=C(N)N)c1Cl.
What is the InChIKey of 3-tert-butyl-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide?
The InChIKey is WMWMLIWEIIWVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3O/c1-12(2,3)8-5-6(13(15,16)17)4-7(9(8)14)10(21)20-11(18)19/h4-5H,1-3H3,(H4,18,19,20,21).
What are the key properties of 3-tert-butyl-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide?
3-tert-butyl-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide has a molecular weight of 321.73 g/mol, XLogP of 3.07, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 15383120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).