3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]benzenecarboximidamide

C13H20FN3O2 — CID 115360512

IUPAC3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]benzenecarboximidamide
SMILESCC(C)(CO)CNCc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C13H20FN3O2/c1-13(2,8-18)7-16-6-10-4-3-9(5-11(10)14)12(15)17-19/h3-5,16,18-19H,6-8H2,1-2H3,(H2,15,17)
InChIKeyRDWSCARUOZMBDO-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.03
Rot. Bonds6

About 3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]benzenecarboximidamide (PubChem CID 115360512) has the molecular formula C13H20FN3O2 and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]benzenecarboximidamide
PubChem CID115360512
Molecular FormulaC13H20FN3O2
Molecular Weight269.32 g/mol
Exact Mass269.15
IUPAC Name3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]benzenecarboximidamide
SMILESCC(C)(CO)CNCc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C13H20FN3O2/c1-13(2,8-18)7-16-6-10-4-3-9(5-11(10)14)12(15)17-19/h3-5,16,18-19H,6-8H2,1-2H3,(H2,15,17)
InChIKeyRDWSCARUOZMBDO-UHFFFAOYSA-N
XLogP1.03
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.03
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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Related Compounds

3-fluoro-N'-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzenecarboximidamide
CID 106148635
3-fluoro-N'-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]benzenecarboximidamide
CID 106293141
3-fluoro-N'-hydroxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]benzenecarboximidamide
CID 77031772
3-fluoro-N'-hydroxy-4-[(6-hydroxyhexylamino)methyl]benzenecarboximidamide
CID 107853275
4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026658
4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482972
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129
3-fluoro-N'-hydroxy-4-[[(2-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide
CID 113463881
3-[(2-fluoro-4-methoxyphenyl)methylamino]-2,2-dimethylpropan-1-ol
CID 102876575
4-[(3,5-difluoroanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77029354
4-[(cyclopentylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77030237
3-fluoro-N'-hydroxy-4-[(3-methylsulfonylpropylamino)methyl]benzenecarboximidamide
CID 77031947

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]benzenecarboximidamide (CID 115360512) is 3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]benzenecarboximidamide is CC(C)(CO)CNCc1ccc(/C(N)=N/O)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]benzenecarboximidamide?
The InChIKey is RDWSCARUOZMBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2/c1-13(2,8-18)7-16-6-10-4-3-9(5-11(10)14)12(15)17-19/h3-5,16,18-19H,6-8H2,1-2H3,(H2,15,17).
What are the key properties of 3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]benzenecarboximidamide has a molecular weight of 269.32 g/mol, XLogP of 1.03, 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-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 115360512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).