2-chloro-N-(diaminomethylidene)-3-iodo-5-(trifluoromethyl)benzamide

C9H6ClF3IN3O — CID 15383116

IUPAC2-chloro-N-(diaminomethylidene)-3-iodo-5-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1cc(C(F)(F)F)cc(I)c1Cl
InChIInChI=1S/C9H6ClF3IN3O/c10-6-4(7(18)17-8(15)16)1-3(2-5(6)14)9(11,12)13/h1-2H,(H4,15,16,17,18)
InChIKeyWFEPKSYPCJNRLW-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.38
Rot. Bonds1

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

2-chloro-N-(diaminomethylidene)-3-iodo-5-(trifluoromethyl)benzamide (PubChem CID 15383116) has the molecular formula C9H6ClF3IN3O and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-chloro-N-(diaminomethylidene)-3-iodo-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(diaminomethylidene)-3-iodo-5-(trifluoromethyl)benzamide
PubChem CID15383116
Molecular FormulaC9H6ClF3IN3O
Molecular Weight391.52 g/mol
Exact Mass390.92
IUPAC Name2-chloro-N-(diaminomethylidene)-3-iodo-5-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1cc(C(F)(F)F)cc(I)c1Cl
InChIInChI=1S/C9H6ClF3IN3O/c10-6-4(7(18)17-8(15)16)1-3(2-5(6)14)9(11,12)13/h1-2H,(H4,15,16,17,18)
InChIKeyWFEPKSYPCJNRLW-UHFFFAOYSA-N
XLogP2.38
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.38
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-chloro-N-(diaminomethylidene)-3-iodo-5-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(diaminomethylidene)-3-iodo-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-(diaminomethylidene)-3-iodo-5-(trifluoromethyl)benzamide (CID 15383116) is 2-chloro-N-(diaminomethylidene)-3-iodo-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-(diaminomethylidene)-3-iodo-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-(diaminomethylidene)-3-iodo-5-(trifluoromethyl)benzamide is NC(N)=NC(=O)c1cc(C(F)(F)F)cc(I)c1Cl.
What is the InChIKey of 2-chloro-N-(diaminomethylidene)-3-iodo-5-(trifluoromethyl)benzamide?
The InChIKey is WFEPKSYPCJNRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3IN3O/c10-6-4(7(18)17-8(15)16)1-3(2-5(6)14)9(11,12)13/h1-2H,(H4,15,16,17,18).
What are the key properties of 2-chloro-N-(diaminomethylidene)-3-iodo-5-(trifluoromethyl)benzamide?
2-chloro-N-(diaminomethylidene)-3-iodo-5-(trifluoromethyl)benzamide has a molecular weight of 391.52 g/mol, XLogP of 2.38, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(diaminomethylidene)-3-iodo-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 15383116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).