1-[6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine

C9H11F3N4O — CID 21298822

IUPAC1-[6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN/C(=N\CC(F)(F)F)Nc1cccc(CO)n1
InChIInChI=1S/C9H11F3N4O/c10-9(11,12)5-14-8(13)16-7-3-1-2-6(4-17)15-7/h1-3,17H,4-5H2,(H3,13,14,15,16)
InChIKeyXBGBDXZDRASPFK-UHFFFAOYSA-N
MW248.21 g/mol
LogP0.86
Rot. Bonds3

About 1-[6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine

1-[6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 21298822) has the molecular formula C9H11F3N4O and a molecular weight of 248.21 g/mol. Its IUPAC name is 1-[6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID21298822
Molecular FormulaC9H11F3N4O
Molecular Weight248.21 g/mol
Exact Mass248.09
IUPAC Name1-[6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESN/C(=N\CC(F)(F)F)Nc1cccc(CO)n1
InChIInChI=1S/C9H11F3N4O/c10-9(11,12)5-14-8(13)16-7-3-1-2-6(4-17)15-7/h1-3,17H,4-5H2,(H3,13,14,15,16)
InChIKeyXBGBDXZDRASPFK-UHFFFAOYSA-N
XLogP0.86
TPSA83.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 50.86
H-Bond Donors ≤ 53
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-[6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine (CID 21298822) is 1-[6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine is N/C(=N\CC(F)(F)F)Nc1cccc(CO)n1.
What is the InChIKey of 1-[6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is XBGBDXZDRASPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O/c10-9(11,12)5-14-8(13)16-7-3-1-2-6(4-17)15-7/h1-3,17H,4-5H2,(H3,13,14,15,16).
What are the key properties of 1-[6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 248.21 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(hydroxymethyl)-2-pyridinyl]-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 21298822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).