3-fluoro-N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzenecarboximidamide

C13H18FN3O3 — CID 106101839

IUPAC3-fluoro-N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CNCC2(O)CCOC2)c(F)c1
InChIInChI=1S/C13H18FN3O3/c14-11-5-9(12(15)17-19)1-2-10(11)6-16-7-13(18)3-4-20-8-13/h1-2,5,16,18-19H,3-4,6-8H2,(H2,15,17)
InChIKeyQAZPCJOAOUZWKM-UHFFFAOYSA-N
MW283.30 g/mol
LogP0.16
Rot. Bonds5

About 3-fluoro-N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzenecarboximidamide (PubChem CID 106101839) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzenecarboximidamide
PubChem CID106101839
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name3-fluoro-N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(CNCC2(O)CCOC2)c(F)c1
InChIInChI=1S/C13H18FN3O3/c14-11-5-9(12(15)17-19)1-2-10(11)6-16-7-13(18)3-4-20-8-13/h1-2,5,16,18-19H,3-4,6-8H2,(H2,15,17)
InChIKeyQAZPCJOAOUZWKM-UHFFFAOYSA-N
XLogP0.16
TPSA100.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Related Compounds

N'-hydroxy-3-[[(4-hydroxyoxan-4-yl)methylamino]methyl]benzenecarboximidamide
CID 81130732
4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzene-1,3-diol
CID 113337838
4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026658
4-[[(4-chloro-2-fluorophenyl)methylamino]methyl]oxan-4-ol
CID 114842509
3-[[(4-fluoro-2-methylphenyl)methylamino]methyl]oxolan-3-ol
CID 113337855
3-[[(2-bromo-3-fluorophenyl)methylamino]methyl]oxolan-3-ol
CID 114143452
4-[(cyclopentylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77030237
3-chloro-N'-hydroxy-4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzenecarboximidamide
CID 102667284
4-[(3,3-dimethylmorpholin-4-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76904043
3-fluoro-N'-hydroxy-4-[(oxan-2-ylmethylamino)methyl]benzenecarboximidamide
CID 77032733
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129
3-fluoro-N'-hydroxy-4-[[2-(oxolan-2-yl)ethylamino]methyl]benzenecarboximidamide
CID 77031208

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzenecarboximidamide (CID 106101839) is 3-fluoro-N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzenecarboximidamide is N/C(=N/O)c1ccc(CNCC2(O)CCOC2)c(F)c1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzenecarboximidamide?
The InChIKey is QAZPCJOAOUZWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c14-11-5-9(12(15)17-19)1-2-10(11)6-16-7-13(18)3-4-20-8-13/h1-2,5,16,18-19H,3-4,6-8H2,(H2,15,17).
What are the key properties of 3-fluoro-N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzenecarboximidamide has a molecular weight of 283.30 g/mol, XLogP of 0.16, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 106101839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).