3-(4,4,4-trifluorobutoxy)pyrazine-2-carboximidamide

C9H11F3N4O — CID 82788951

IUPAC3-(4,4,4-trifluorobutoxy)pyrazine-2-carboximidamide
SMILES[H]/N=C(\N)c1nccnc1OCCCC(F)(F)F
InChIInChI=1S/C9H11F3N4O/c10-9(11,12)2-1-5-17-8-6(7(13)14)15-3-4-16-8/h3-4H,1-2,5H2,(H3,13,14)
InChIKeyVQMCVCHBDQFVOH-UHFFFAOYSA-N
MW248.21 g/mol
LogP1.48
Rot. Bonds5

About 3-(4,4,4-trifluorobutoxy)pyrazine-2-carboximidamide

3-(4,4,4-trifluorobutoxy)pyrazine-2-carboximidamide (PubChem CID 82788951) has the molecular formula C9H11F3N4O and a molecular weight of 248.21 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutoxy)pyrazine-2-carboximidamide.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutoxy)pyrazine-2-carboximidamide
PubChem CID82788951
Molecular FormulaC9H11F3N4O
Molecular Weight248.21 g/mol
Exact Mass248.09
IUPAC Name3-(4,4,4-trifluorobutoxy)pyrazine-2-carboximidamide
SMILES[H]/N=C(\N)c1nccnc1OCCCC(F)(F)F
InChIInChI=1S/C9H11F3N4O/c10-9(11,12)2-1-5-17-8-6(7(13)14)15-3-4-16-8/h3-4H,1-2,5H2,(H3,13,14)
InChIKeyVQMCVCHBDQFVOH-UHFFFAOYSA-N
XLogP1.48
TPSA84.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-butoxypyrazine-2-carboximidamide
CID 62685425
3-ethoxypyrazine-2-carboximidamide
CID 62685584
3-(2-phenoxyethoxy)pyrazine-2-carboximidamide
CID 62684730
3-(4,4,4-trifluorobutoxy)benzenecarboximidamide
CID 115514127
3-[(2-chlorophenyl)methoxy]pyrazine-2-carboximidamide
CID 62685766
3-phenoxypyrazine-2-carboximidamide
CID 62683537
2-(2,2,2-trifluoroethoxy)pyridine-3-carboximidamide
CID 24699862
4-chloro-2-(4,4,4-trifluorobutoxy)benzenecarboximidamide
CID 113326458
3-pentan-2-yloxypyrazine-2-carboximidamide
CID 102982106
3-(3,5-dimethylphenoxy)pyrazine-2-carboximidamide
CID 62683368
3-(2-tert-butylphenoxy)pyrazine-2-carboximidamide
CID 62683206
3-[2-(hydroxymethyl)phenoxy]pyrazine-2-carboximidamide
CID 63654288

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,4-trifluorobutoxy)pyrazine-2-carboximidamide?
The IUPAC name of 3-(4,4,4-trifluorobutoxy)pyrazine-2-carboximidamide (CID 82788951) is 3-(4,4,4-trifluorobutoxy)pyrazine-2-carboximidamide.
What is the SMILES notation for 3-(4,4,4-trifluorobutoxy)pyrazine-2-carboximidamide?
The canonical SMILES for 3-(4,4,4-trifluorobutoxy)pyrazine-2-carboximidamide is [H]/N=C(\N)c1nccnc1OCCCC(F)(F)F.
What is the InChIKey of 3-(4,4,4-trifluorobutoxy)pyrazine-2-carboximidamide?
The InChIKey is VQMCVCHBDQFVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O/c10-9(11,12)2-1-5-17-8-6(7(13)14)15-3-4-16-8/h3-4H,1-2,5H2,(H3,13,14).
What are the key properties of 3-(4,4,4-trifluorobutoxy)pyrazine-2-carboximidamide?
3-(4,4,4-trifluorobutoxy)pyrazine-2-carboximidamide has a molecular weight of 248.21 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluorobutoxy)pyrazine-2-carboximidamide is sourced from PubChem (CID 82788951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).