3-fluoro-N'-hydroxy-4-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzenecarboximidamide

C15H22FN3O2 — CID 77104600

IUPAC3-fluoro-N'-hydroxy-4-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzenecarboximidamide
SMILESNC(=NO)c1ccc(CNCC2CCCC2CO)c(F)c1
InChIInChI=1S/C15H22FN3O2/c16-14-6-10(15(17)19-21)4-5-12(14)8-18-7-11-2-1-3-13(11)9-20/h4-6,11,13,18,20-21H,1-3,7-9H2,(H2,17,19)
InChIKeyOFJYAQBTGOAEHA-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.42
Rot. Bonds6

About 3-fluoro-N'-hydroxy-4-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzenecarboximidamide (PubChem CID 77104600) has the molecular formula C15H22FN3O2 and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzenecarboximidamide
PubChem CID77104600
Molecular FormulaC15H22FN3O2
Molecular Weight295.36 g/mol
Exact Mass295.17
IUPAC Name3-fluoro-N'-hydroxy-4-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzenecarboximidamide
SMILESNC(=NO)c1ccc(CNCC2CCCC2CO)c(F)c1
InChIInChI=1S/C15H22FN3O2/c16-14-6-10(15(17)19-21)4-5-12(14)8-18-7-11-2-1-3-13(11)9-20/h4-6,11,13,18,20-21H,1-3,7-9H2,(H2,17,19)
InChIKeyOFJYAQBTGOAEHA-UHFFFAOYSA-N
XLogP1.42
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzenecarboximidamide (CID 77104600) is 3-fluoro-N'-hydroxy-4-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzenecarboximidamide is NC(=NO)c1ccc(CNCC2CCCC2CO)c(F)c1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzenecarboximidamide?
The InChIKey is OFJYAQBTGOAEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O2/c16-14-6-10(15(17)19-21)4-5-12(14)8-18-7-11-2-1-3-13(11)9-20/h4-6,11,13,18,20-21H,1-3,7-9H2,(H2,17,19).
What are the key properties of 3-fluoro-N'-hydroxy-4-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzenecarboximidamide has a molecular weight of 295.36 g/mol, XLogP of 1.42, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 77104600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).