1-(3,5-dimethylphenyl)-2-[2-(trifluoromethyl)phenyl]guanidine

C16H16F3N3 — CID 71543346

IUPAC1-(3,5-dimethylphenyl)-2-[2-(trifluoromethyl)phenyl]guanidine
SMILESCc1cc(C)cc(N/C(N)=N/c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3/c1-10-7-11(2)9-12(8-10)21-15(20)22-14-6-4-3-5-13(14)16(17,18)19/h3-9H,1-2H3,(H3,20,21,22)
InChIKeyDVIJFJSZZNOTLP-UHFFFAOYSA-N
MW307.32 g/mol
LogP4.38
Rot. Bonds2

About 1-(3,5-dimethylphenyl)-2-[2-(trifluoromethyl)phenyl]guanidine

1-(3,5-dimethylphenyl)-2-[2-(trifluoromethyl)phenyl]guanidine (PubChem CID 71543346) has the molecular formula C16H16F3N3 and a molecular weight of 307.32 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[2-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[2-(trifluoromethyl)phenyl]guanidine
PubChem CID71543346
Molecular FormulaC16H16F3N3
Molecular Weight307.32 g/mol
Exact Mass307.13
IUPAC Name1-(3,5-dimethylphenyl)-2-[2-(trifluoromethyl)phenyl]guanidine
SMILESCc1cc(C)cc(N/C(N)=N/c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3/c1-10-7-11(2)9-12(8-10)21-15(20)22-14-6-4-3-5-13(14)16(17,18)19/h3-9H,1-2H3,(H3,20,21,22)
InChIKeyDVIJFJSZZNOTLP-UHFFFAOYSA-N
XLogP4.38
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 54.38
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[2-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[2-(trifluoromethyl)phenyl]guanidine (CID 71543346) is 1-(3,5-dimethylphenyl)-2-[2-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[2-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[2-(trifluoromethyl)phenyl]guanidine is Cc1cc(C)cc(N/C(N)=N/c2ccccc2C(F)(F)F)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[2-(trifluoromethyl)phenyl]guanidine?
The InChIKey is DVIJFJSZZNOTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3/c1-10-7-11(2)9-12(8-10)21-15(20)22-14-6-4-3-5-13(14)16(17,18)19/h3-9H,1-2H3,(H3,20,21,22).
What are the key properties of 1-(3,5-dimethylphenyl)-2-[2-(trifluoromethyl)phenyl]guanidine?
1-(3,5-dimethylphenyl)-2-[2-(trifluoromethyl)phenyl]guanidine has a molecular weight of 307.32 g/mol, XLogP of 4.38, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[2-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 71543346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).