3-fluoro-N'-hydroxy-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide

C12H16FN3O — CID 24697536

IUPAC3-fluoro-N'-hydroxy-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide
SMILESN/C(=N\O)c1ccc(CN2CCCC2)c(F)c1
InChIInChI=1S/C12H16FN3O/c13-11-7-9(12(14)15-17)3-4-10(11)8-16-5-1-2-6-16/h3-4,7,17H,1-2,5-6,8H2,(H2,14,15)
InChIKeyWTECGGAFYVTTHQ-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.52
Rot. Bonds3

About 3-fluoro-N'-hydroxy-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide

3-fluoro-N'-hydroxy-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide (PubChem CID 24697536) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide
PubChem CID24697536
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name3-fluoro-N'-hydroxy-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide
SMILESN/C(=N\O)c1ccc(CN2CCCC2)c(F)c1
InChIInChI=1S/C12H16FN3O/c13-11-7-9(12(14)15-17)3-4-10(11)8-16-5-1-2-6-16/h3-4,7,17H,1-2,5-6,8H2,(H2,14,15)
InChIKeyWTECGGAFYVTTHQ-UHFFFAOYSA-N
XLogP1.52
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.52
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 3-fluoro-N'-hydroxy-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide (CID 24697536) is 3-fluoro-N'-hydroxy-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide is N/C(=N\O)c1ccc(CN2CCCC2)c(F)c1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide?
The InChIKey is WTECGGAFYVTTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O/c13-11-7-9(12(14)15-17)3-4-10(11)8-16-5-1-2-6-16/h3-4,7,17H,1-2,5-6,8H2,(H2,14,15).
What are the key properties of 3-fluoro-N'-hydroxy-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide has a molecular weight of 237.28 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-(pyrrolidin-1-ylmethyl)benzenecarboximidamide is sourced from PubChem (CID 24697536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).