3-[(3-bromo-5-fluorophenoxy)methyl]pyridine-2-carboximidamide

C13H11BrFN3O — CID 81331646

IUPAC3-[(3-bromo-5-fluorophenoxy)methyl]pyridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ncccc1COc1cc(F)cc(Br)c1
InChIInChI=1S/C13H11BrFN3O/c14-9-4-10(15)6-11(5-9)19-7-8-2-1-3-18-12(8)13(16)17/h1-6H,7H2,(H3,16,17)
InChIKeyFMKAYQQJXRGGNR-UHFFFAOYSA-N
MW324.15 g/mol
LogP2.85
Rot. Bonds4

About 3-[(3-bromo-5-fluorophenoxy)methyl]pyridine-2-carboximidamide

3-[(3-bromo-5-fluorophenoxy)methyl]pyridine-2-carboximidamide (PubChem CID 81331646) has the molecular formula C13H11BrFN3O and a molecular weight of 324.15 g/mol. Its IUPAC name is 3-[(3-bromo-5-fluorophenoxy)methyl]pyridine-2-carboximidamide.

Molecular Properties

Compound Name3-[(3-bromo-5-fluorophenoxy)methyl]pyridine-2-carboximidamide
PubChem CID81331646
Molecular FormulaC13H11BrFN3O
Molecular Weight324.15 g/mol
Exact Mass323.01
IUPAC Name3-[(3-bromo-5-fluorophenoxy)methyl]pyridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ncccc1COc1cc(F)cc(Br)c1
InChIInChI=1S/C13H11BrFN3O/c14-9-4-10(15)6-11(5-9)19-7-8-2-1-3-18-12(8)13(16)17/h1-6H,7H2,(H3,16,17)
InChIKeyFMKAYQQJXRGGNR-UHFFFAOYSA-N
XLogP2.85
TPSA71.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 52.85
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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Related Compounds

2-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide
CID 81331316
3-[(3-bromo-4-fluorophenoxy)methyl]pyridine-2-carboximidamide
CID 83234793
3-[(3-bromo-5-fluorophenoxy)methyl]pyridine-2-carboxylic acid
CID 81325707
3-[(4-bromo-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide
CID 107724715
3-[(3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide
CID 55128216
3-[(3-methylphenoxy)methyl]pyridine-2-carboximidamide
CID 62894051
3-[[4-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboximidamide
CID 62893556
3-[(4-chloro-3,5-dimethylphenoxy)methyl]pyridine-2-carboximidamide
CID 62894239
3-[(4-bromo-2-methylphenoxy)methyl]pyridine-2-carboximidamide
CID 55161907
3-[(2-bromophenoxy)methyl]pyridine-2-carboximidamide
CID 62893374
3-[(4-ethylphenoxy)methyl]pyridine-2-carboximidamide
CID 62895772
3-[(2-bromophenyl)methoxymethyl]pyridine-2-carboximidamide
CID 82823385

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-fluorophenoxy)methyl]pyridine-2-carboximidamide?
The IUPAC name of 3-[(3-bromo-5-fluorophenoxy)methyl]pyridine-2-carboximidamide (CID 81331646) is 3-[(3-bromo-5-fluorophenoxy)methyl]pyridine-2-carboximidamide.
What is the SMILES notation for 3-[(3-bromo-5-fluorophenoxy)methyl]pyridine-2-carboximidamide?
The canonical SMILES for 3-[(3-bromo-5-fluorophenoxy)methyl]pyridine-2-carboximidamide is [H]/N=C(\N)c1ncccc1COc1cc(F)cc(Br)c1.
What is the InChIKey of 3-[(3-bromo-5-fluorophenoxy)methyl]pyridine-2-carboximidamide?
The InChIKey is FMKAYQQJXRGGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3O/c14-9-4-10(15)6-11(5-9)19-7-8-2-1-3-18-12(8)13(16)17/h1-6H,7H2,(H3,16,17).
What are the key properties of 3-[(3-bromo-5-fluorophenoxy)methyl]pyridine-2-carboximidamide?
3-[(3-bromo-5-fluorophenoxy)methyl]pyridine-2-carboximidamide has a molecular weight of 324.15 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-fluorophenoxy)methyl]pyridine-2-carboximidamide is sourced from PubChem (CID 81331646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).