5-fluoro-N'-hydroxy-2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]benzenecarboximidamide

C14H22FN3O2 — CID 77032702

IUPAC5-fluoro-N'-hydroxy-2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]benzenecarboximidamide
SMILESCC(C)CC(CO)NCc1ccc(F)cc1C(N)=NO
InChIInChI=1S/C14H22FN3O2/c1-9(2)5-12(8-19)17-7-10-3-4-11(15)6-13(10)14(16)18-20/h3-4,6,9,12,17,19-20H,5,7-8H2,1-2H3,(H2,16,18)
InChIKeyUVAGECCINMODFV-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.42
Rot. Bonds7

About 5-fluoro-N'-hydroxy-2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]benzenecarboximidamide

5-fluoro-N'-hydroxy-2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]benzenecarboximidamide (PubChem CID 77032702) has the molecular formula C14H22FN3O2 and a molecular weight of 283.35 g/mol. Its IUPAC name is 5-fluoro-N'-hydroxy-2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-N'-hydroxy-2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]benzenecarboximidamide
PubChem CID77032702
Molecular FormulaC14H22FN3O2
Molecular Weight283.35 g/mol
Exact Mass283.17
IUPAC Name5-fluoro-N'-hydroxy-2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]benzenecarboximidamide
SMILESCC(C)CC(CO)NCc1ccc(F)cc1C(N)=NO
InChIInChI=1S/C14H22FN3O2/c1-9(2)5-12(8-19)17-7-10-3-4-11(15)6-13(10)14(16)18-20/h3-4,6,9,12,17,19-20H,5,7-8H2,1-2H3,(H2,16,18)
InChIKeyUVAGECCINMODFV-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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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N'-hydroxy-2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 5-fluoro-N'-hydroxy-2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]benzenecarboximidamide (CID 77032702) is 5-fluoro-N'-hydroxy-2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-N'-hydroxy-2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 5-fluoro-N'-hydroxy-2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]benzenecarboximidamide is CC(C)CC(CO)NCc1ccc(F)cc1C(N)=NO.
What is the InChIKey of 5-fluoro-N'-hydroxy-2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]benzenecarboximidamide?
The InChIKey is UVAGECCINMODFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2/c1-9(2)5-12(8-19)17-7-10-3-4-11(15)6-13(10)14(16)18-20/h3-4,6,9,12,17,19-20H,5,7-8H2,1-2H3,(H2,16,18).
What are the key properties of 5-fluoro-N'-hydroxy-2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]benzenecarboximidamide?
5-fluoro-N'-hydroxy-2-[[(1-hydroxy-4-methylpentan-2-yl)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 5-fluoro-N'-hydroxy-2-[[(1-hydroxy-4-methylpentan-2-yl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 77032702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).