1-(5-chloro-3-deuterio-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid

C8H8ClF3N4O2 — CID 176541061

IUPAC1-(5-chloro-3-deuterio-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)Nc1ncc(Cl)cc1[2H]
InChIInChI=1S/C6H7ClN4.C2HF3O2/c7-4-1-2-5(10-3-4)11-6(8)9;3-2(4,5)1(6)7/h1-3H,(H4,8,9,10,11);(H,6,7)/i2D;
InChIKeyILQAUDRUOGHLHA-YPAXDSTQSA-N
MW285.63 g/mol
LogP1.67
Rot. Bonds1

About 1-(5-chloro-3-deuterio-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid

1-(5-chloro-3-deuterio-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid (PubChem CID 176541061) has the molecular formula C8H8ClF3N4O2 and a molecular weight of 285.63 g/mol. Its IUPAC name is 1-(5-chloro-3-deuterio-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(5-chloro-3-deuterio-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid
PubChem CID176541061
Molecular FormulaC8H8ClF3N4O2
Molecular Weight285.63 g/mol
Exact Mass285.04
IUPAC Name1-(5-chloro-3-deuterio-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)Nc1ncc(Cl)cc1[2H]
InChIInChI=1S/C6H7ClN4.C2HF3O2/c7-4-1-2-5(10-3-4)11-6(8)9;3-2(4,5)1(6)7/h1-3H,(H4,8,9,10,11);(H,6,7)/i2D;
InChIKeyILQAUDRUOGHLHA-YPAXDSTQSA-N
XLogP1.67
TPSA112.09 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.63
LogP ≤ 51.67
H-Bond Donors ≤ 54
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-(5-chloro-3-deuterio-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(5-chloro-3-deuterio-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid (CID 176541061) is 1-(5-chloro-3-deuterio-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(5-chloro-3-deuterio-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(5-chloro-3-deuterio-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)Nc1ncc(Cl)cc1[2H].
What is the InChIKey of 1-(5-chloro-3-deuterio-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid?
The InChIKey is ILQAUDRUOGHLHA-YPAXDSTQSA-N. The full InChI is InChI=1S/C6H7ClN4.C2HF3O2/c7-4-1-2-5(10-3-4)11-6(8)9;3-2(4,5)1(6)7/h1-3H,(H4,8,9,10,11);(H,6,7)/i2D;.
What are the key properties of 1-(5-chloro-3-deuterio-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid?
1-(5-chloro-3-deuterio-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid has a molecular weight of 285.63 g/mol, XLogP of 1.67, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-deuterio-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 176541061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).