3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide

C12H18FN3O2 — CID 165399365

IUPAC3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide
SMILESCN(CCCO)Cc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C12H18FN3O2/c1-16(5-2-6-17)8-10-4-3-9(7-11(10)13)12(14)15-18/h3-4,7,17-18H,2,5-6,8H2,1H3,(H2,14,15)
InChIKeyCLFCWHNXHLDBKI-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.73
Rot. Bonds6

About 3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide (PubChem CID 165399365) has the molecular formula C12H18FN3O2 and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide
PubChem CID165399365
Molecular FormulaC12H18FN3O2
Molecular Weight255.29 g/mol
Exact Mass255.14
IUPAC Name3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide
SMILESCN(CCCO)Cc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C12H18FN3O2/c1-16(5-2-6-17)8-10-4-3-9(7-11(10)13)12(14)15-18/h3-4,7,17-18H,2,5-6,8H2,1H3,(H2,14,15)
InChIKeyCLFCWHNXHLDBKI-UHFFFAOYSA-N
XLogP0.73
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.73
H-Bond Donors ≤ 53
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

N-hydroxy-4-(morpholinomethyl)benzamidine
CID 16772099
4-(aminomethyl)-3-fluoro-N'-propoxybenzenecarboximidamide
CID 22985353
4-(aminomethyl)-3-fluoro-N'-propoxybenzenecarboximidamide
CID 59048417
4-(aminomethyl)-3-fluoro-N'-propoxybenzenecarboximidamide
CID 74014171
3-[[2-fluoro-5-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]propanoic acid
CID 90761654
3,5-difluoro-N'-hydroxy-4-[[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]methyl]benzenecarboximidamide
CID 91169954
2-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl-methylamino]-2-methylpropanoic acid
CID 123962801
3-fluoro-N'-hydroxy-4-[[methyl(3-oxopropyl)amino]methyl]benzenecarboximidamide
CID 129171486
ethyl 3-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methylamino]propanoate
CID 142711016
4-fluoro-N'-[[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]methoxy]benzenecarboximidamide
CID 143331168
2-[3-[4-(1,1-difluoroethyl)phenyl]-4-methyl-5H-1,2,4-oxadiazol-5-yl]ethanol
CID 167046719
4-fluoro-N-(hydroxymethyl)-N-methylbenzenecarboximidamide
CID 167046834

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide (CID 165399365) is 3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide is CN(CCCO)Cc1ccc(/C(N)=N/O)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide?
The InChIKey is CLFCWHNXHLDBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O2/c1-16(5-2-6-17)8-10-4-3-9(7-11(10)13)12(14)15-18/h3-4,7,17-18H,2,5-6,8H2,1H3,(H2,14,15).
What are the key properties of 3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide has a molecular weight of 255.29 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 165399365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).