1-pyridin-3-yl-2-(trifluoromethylsulfonyl)guanidine

C7H7F3N4O2S — CID 18770585

IUPAC1-pyridin-3-yl-2-(trifluoromethylsulfonyl)guanidine
SMILESN/C(=N\S(=O)(=O)C(F)(F)F)Nc1cccnc1
InChIInChI=1S/C7H7F3N4O2S/c8-7(9,10)17(15,16)14-6(11)13-5-2-1-3-12-4-5/h1-4H,(H3,11,13,14)
InChIKeySQLOMIQKIIYSOR-UHFFFAOYSA-N
MW268.22 g/mol
LogP0.66
Rot. Bonds2

About 1-pyridin-3-yl-2-(trifluoromethylsulfonyl)guanidine

1-pyridin-3-yl-2-(trifluoromethylsulfonyl)guanidine (PubChem CID 18770585) has the molecular formula C7H7F3N4O2S and a molecular weight of 268.22 g/mol. Its IUPAC name is 1-pyridin-3-yl-2-(trifluoromethylsulfonyl)guanidine.

Molecular Properties

Compound Name1-pyridin-3-yl-2-(trifluoromethylsulfonyl)guanidine
PubChem CID18770585
Molecular FormulaC7H7F3N4O2S
Molecular Weight268.22 g/mol
Exact Mass268.02
IUPAC Name1-pyridin-3-yl-2-(trifluoromethylsulfonyl)guanidine
SMILESN/C(=N\S(=O)(=O)C(F)(F)F)Nc1cccnc1
InChIInChI=1S/C7H7F3N4O2S/c8-7(9,10)17(15,16)14-6(11)13-5-2-1-3-12-4-5/h1-4H,(H3,11,13,14)
InChIKeySQLOMIQKIIYSOR-UHFFFAOYSA-N
XLogP0.66
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 50.66
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 1-pyridin-3-yl-2-(trifluoromethylsulfonyl)guanidine?
The IUPAC name of 1-pyridin-3-yl-2-(trifluoromethylsulfonyl)guanidine (CID 18770585) is 1-pyridin-3-yl-2-(trifluoromethylsulfonyl)guanidine.
What is the SMILES notation for 1-pyridin-3-yl-2-(trifluoromethylsulfonyl)guanidine?
The canonical SMILES for 1-pyridin-3-yl-2-(trifluoromethylsulfonyl)guanidine is N/C(=N\S(=O)(=O)C(F)(F)F)Nc1cccnc1.
What is the InChIKey of 1-pyridin-3-yl-2-(trifluoromethylsulfonyl)guanidine?
The InChIKey is SQLOMIQKIIYSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4O2S/c8-7(9,10)17(15,16)14-6(11)13-5-2-1-3-12-4-5/h1-4H,(H3,11,13,14).
What are the key properties of 1-pyridin-3-yl-2-(trifluoromethylsulfonyl)guanidine?
1-pyridin-3-yl-2-(trifluoromethylsulfonyl)guanidine has a molecular weight of 268.22 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-yl-2-(trifluoromethylsulfonyl)guanidine is sourced from PubChem (CID 18770585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).