2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine

C₁₇H₁₇ClF₃N₅O — CID 168601874

About 2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine

2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine (PubChem CID 168601874) has the molecular formula C₁₇H₁₇ClF₃N₅O and a molecular weight of 399.80 g/mol. Its IUPAC name is 2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

• Compound Name: 2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
• PubChem CID: 168601874
• Molecular Formula: C₁₇H₁₇ClF₃N₅O
• Molecular Weight: 399.80 g/mol
• Exact Mass: 399.11
• IUPAC Name: 2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
• SMILES: Cc1cc(Oc2ccc(C(F)(F)F)cc2/N=C(\N)N=C(N)N)cc(C)c1Cl
• InChI: InChI=1S/C17H17ClF3N5O/c1-8-5-11(6-9(2)14(8)18)27-13-4-3-10(17(19,20)21)7-12(13)25-16(24)26-15(22)23/h3-7H,1-2H3,(H6,22,23,24,25,26)
• InChIKey: JCKLVVOFYKLMRI-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 112.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.80
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine?

The IUPAC name of 2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine (CID 168601874) is 2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine.

What is the SMILES notation for 2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine?

The canonical SMILES for 2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine is Cc1cc(Oc2ccc(C(F)(F)F)cc2/N=C(\N)N=C(N)N)cc(C)c1Cl.

What is the InChIKey of 2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine?

The InChIKey is JCKLVVOFYKLMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N5O/c1-8-5-11(6-9(2)14(8)18)27-13-4-3-10(17(19,20)21)7-12(13)25-16(24)26-15(22)23/h3-7H,1-2H3,(H6,22,23,24,25,26).

What are the key properties of 2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine?

2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine has a molecular weight of 399.80 g/mol, XLogP of 3.99, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168601874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168601874 — identifiers, structure, computed properties (public domain)

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