1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide

C12H15BrFN3O — CID 77035990

IUPAC1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
SMILESNC(=NO)C1CCCN1Cc1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFN3O/c13-9-3-4-10(14)8(6-9)7-17-5-1-2-11(17)12(15)16-18/h3-4,6,11,18H,1-2,5,7H2,(H2,15,16)
InChIKeyYYQKKJHHXFVLQI-UHFFFAOYSA-N
MW316.17 g/mol
LogP2.30
Rot. Bonds3

About 1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide

1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide (PubChem CID 77035990) has the molecular formula C12H15BrFN3O and a molecular weight of 316.17 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
PubChem CID77035990
Molecular FormulaC12H15BrFN3O
Molecular Weight316.17 g/mol
Exact Mass315.04
IUPAC Name1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
SMILESNC(=NO)C1CCCN1Cc1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFN3O/c13-9-3-4-10(14)8(6-9)7-17-5-1-2-11(17)12(15)16-18/h3-4,6,11,18H,1-2,5,7H2,(H2,15,16)
InChIKeyYYQKKJHHXFVLQI-UHFFFAOYSA-N
XLogP2.30
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 52.30
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide (CID 77035990) is 1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide is NC(=NO)C1CCCN1Cc1cc(Br)ccc1F.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide?
The InChIKey is YYQKKJHHXFVLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3O/c13-9-3-4-10(14)8(6-9)7-17-5-1-2-11(17)12(15)16-18/h3-4,6,11,18H,1-2,5,7H2,(H2,15,16).
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide?
1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide has a molecular weight of 316.17 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide is sourced from PubChem (CID 77035990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).