1-phenyl-2-[3-(trifluoromethyl)-2-pyridinyl]guanidine

C13H11F3N4 — CID 57000219

IUPAC1-phenyl-2-[3-(trifluoromethyl)-2-pyridinyl]guanidine
SMILESNC(=Nc1ncccc1C(F)(F)F)Nc1ccccc1
InChIInChI=1S/C13H11F3N4/c14-13(15,16)10-7-4-8-18-11(10)20-12(17)19-9-5-2-1-3-6-9/h1-8H,(H3,17,18,19,20)
InChIKeyBZOHCFRRBFTLNC-UHFFFAOYSA-N
MW280.25 g/mol
LogP3.16
Rot. Bonds2

About 1-phenyl-2-[3-(trifluoromethyl)-2-pyridinyl]guanidine

1-phenyl-2-[3-(trifluoromethyl)-2-pyridinyl]guanidine (PubChem CID 57000219) has the molecular formula C13H11F3N4 and a molecular weight of 280.25 g/mol. Its IUPAC name is 1-phenyl-2-[3-(trifluoromethyl)-2-pyridinyl]guanidine.

Molecular Properties

Compound Name1-phenyl-2-[3-(trifluoromethyl)-2-pyridinyl]guanidine
PubChem CID57000219
Molecular FormulaC13H11F3N4
Molecular Weight280.25 g/mol
Exact Mass280.09
IUPAC Name1-phenyl-2-[3-(trifluoromethyl)-2-pyridinyl]guanidine
SMILESNC(=Nc1ncccc1C(F)(F)F)Nc1ccccc1
InChIInChI=1S/C13H11F3N4/c14-13(15,16)10-7-4-8-18-11(10)20-12(17)19-9-5-2-1-3-6-9/h1-8H,(H3,17,18,19,20)
InChIKeyBZOHCFRRBFTLNC-UHFFFAOYSA-N
XLogP3.16
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-phenyl-2-[3-(trifluoromethyl)-2-pyridinyl]guanidine?
The IUPAC name of 1-phenyl-2-[3-(trifluoromethyl)-2-pyridinyl]guanidine (CID 57000219) is 1-phenyl-2-[3-(trifluoromethyl)-2-pyridinyl]guanidine.
What is the SMILES notation for 1-phenyl-2-[3-(trifluoromethyl)-2-pyridinyl]guanidine?
The canonical SMILES for 1-phenyl-2-[3-(trifluoromethyl)-2-pyridinyl]guanidine is NC(=Nc1ncccc1C(F)(F)F)Nc1ccccc1.
What is the InChIKey of 1-phenyl-2-[3-(trifluoromethyl)-2-pyridinyl]guanidine?
The InChIKey is BZOHCFRRBFTLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4/c14-13(15,16)10-7-4-8-18-11(10)20-12(17)19-9-5-2-1-3-6-9/h1-8H,(H3,17,18,19,20).
What are the key properties of 1-phenyl-2-[3-(trifluoromethyl)-2-pyridinyl]guanidine?
1-phenyl-2-[3-(trifluoromethyl)-2-pyridinyl]guanidine has a molecular weight of 280.25 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[3-(trifluoromethyl)-2-pyridinyl]guanidine is sourced from PubChem (CID 57000219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).