4-(benzimidazol-1-yl)-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide

C16H11ClF3N5O — CID 22996172

IUPAC4-(benzimidazol-1-yl)-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1cc(C(F)(F)F)c(-n2cnc3ccccc32)cc1Cl
InChIInChI=1S/C16H11ClF3N5O/c17-10-6-13(25-7-23-11-3-1-2-4-12(11)25)9(16(18,19)20)5-8(10)14(26)24-15(21)22/h1-7H,(H4,21,22,24,26)
InChIKeyZGAZFXNQJPCQEA-UHFFFAOYSA-N
MW381.75 g/mol
LogP3.11
Rot. Bonds2

About 4-(benzimidazol-1-yl)-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide

4-(benzimidazol-1-yl)-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide (PubChem CID 22996172) has the molecular formula C16H11ClF3N5O and a molecular weight of 381.75 g/mol. Its IUPAC name is 4-(benzimidazol-1-yl)-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(benzimidazol-1-yl)-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
PubChem CID22996172
Molecular FormulaC16H11ClF3N5O
Molecular Weight381.75 g/mol
Exact Mass381.06
IUPAC Name4-(benzimidazol-1-yl)-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1cc(C(F)(F)F)c(-n2cnc3ccccc32)cc1Cl
InChIInChI=1S/C16H11ClF3N5O/c17-10-6-13(25-7-23-11-3-1-2-4-12(11)25)9(16(18,19)20)5-8(10)14(26)24-15(21)22/h1-7H,(H4,21,22,24,26)
InChIKeyZGAZFXNQJPCQEA-UHFFFAOYSA-N
XLogP3.11
TPSA99.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.75
LogP ≤ 53.11
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 4-(benzimidazol-1-yl)-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide?
The IUPAC name of 4-(benzimidazol-1-yl)-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide (CID 22996172) is 4-(benzimidazol-1-yl)-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(benzimidazol-1-yl)-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(benzimidazol-1-yl)-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide is NC(N)=NC(=O)c1cc(C(F)(F)F)c(-n2cnc3ccccc32)cc1Cl.
What is the InChIKey of 4-(benzimidazol-1-yl)-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide?
The InChIKey is ZGAZFXNQJPCQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N5O/c17-10-6-13(25-7-23-11-3-1-2-4-12(11)25)9(16(18,19)20)5-8(10)14(26)24-15(21)22/h1-7H,(H4,21,22,24,26).
What are the key properties of 4-(benzimidazol-1-yl)-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide?
4-(benzimidazol-1-yl)-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide has a molecular weight of 381.75 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazol-1-yl)-2-chloro-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 22996172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).