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

C14H22FN3O2 — CID 106148635

IUPAC3-fluoro-N'-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzenecarboximidamide
SMILESCC(C)(CCO)CNCc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C14H22FN3O2/c1-14(2,5-6-19)9-17-8-11-4-3-10(7-12(11)15)13(16)18-20/h3-4,7,17,19-20H,5-6,8-9H2,1-2H3,(H2,16,18)
InChIKeyJRPGSKFENJYQAC-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.42
Rot. Bonds7

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

3-fluoro-N'-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzenecarboximidamide (PubChem CID 106148635) has the molecular formula C14H22FN3O2 and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzenecarboximidamide
PubChem CID106148635
Molecular FormulaC14H22FN3O2
Molecular Weight283.35 g/mol
Exact Mass283.17
IUPAC Name3-fluoro-N'-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzenecarboximidamide
SMILESCC(C)(CCO)CNCc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C14H22FN3O2/c1-14(2,5-6-19)9-17-8-11-4-3-10(7-12(11)15)13(16)18-20/h3-4,7,17,19-20H,5-6,8-9H2,1-2H3,(H2,16,18)
InChIKeyJRPGSKFENJYQAC-UHFFFAOYSA-N
XLogP1.42
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
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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Related Compounds

3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]benzenecarboximidamide
CID 115360512
3-fluoro-N'-hydroxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]benzenecarboximidamide
CID 106293141
3-fluoro-N'-hydroxy-4-[(6-hydroxyhexylamino)methyl]benzenecarboximidamide
CID 107853275
3-fluoro-N'-hydroxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]benzenecarboximidamide
CID 77031772
3-fluoro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile
CID 113278201
4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026658
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129
3-fluoro-N'-hydroxy-4-[[(2-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide
CID 113463881
4-[(3,5-difluoroanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77029354
4-[(cyclopentylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77030237
4-[(2,4-dichlorophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 103708139
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-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzenecarboximidamide (CID 106148635) is 3-fluoro-N'-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzenecarboximidamide is CC(C)(CCO)CNCc1ccc(/C(N)=N/O)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzenecarboximidamide?
The InChIKey is JRPGSKFENJYQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2/c1-14(2,5-6-19)9-17-8-11-4-3-10(7-12(11)15)13(16)18-20/h3-4,7,17,19-20H,5-6,8-9H2,1-2H3,(H2,16,18).
What are the key properties of 3-fluoro-N'-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzenecarboximidamide has a molecular weight of 283.35 g/mol, XLogP of 1.42, 7 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-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 106148635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).