5-fluoro-N'-hydroxy-2-[[(1-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide

C13H18FN3O — CID 114100382

IUPAC5-fluoro-N'-hydroxy-2-[[(1-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide
SMILESCC1(CNCc2ccc(F)cc2/C(N)=N/O)CC1
InChIInChI=1S/C13H18FN3O/c1-13(4-5-13)8-16-7-9-2-3-10(14)6-11(9)12(15)17-18/h2-3,6,16,18H,4-5,7-8H2,1H3,(H2,15,17)
InChIKeyKNMLBJUETMMGQC-UHFFFAOYSA-N
MW251.30 g/mol
LogP1.81
Rot. Bonds5

About 5-fluoro-N'-hydroxy-2-[[(1-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide

5-fluoro-N'-hydroxy-2-[[(1-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide (PubChem CID 114100382) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is 5-fluoro-N'-hydroxy-2-[[(1-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-N'-hydroxy-2-[[(1-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide
PubChem CID114100382
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name5-fluoro-N'-hydroxy-2-[[(1-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide
SMILESCC1(CNCc2ccc(F)cc2/C(N)=N/O)CC1
InChIInChI=1S/C13H18FN3O/c1-13(4-5-13)8-16-7-9-2-3-10(14)6-11(9)12(15)17-18/h2-3,6,16,18H,4-5,7-8H2,1H3,(H2,15,17)
InChIKeyKNMLBJUETMMGQC-UHFFFAOYSA-N
XLogP1.81
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

5-fluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]benzenecarboximidamide
CID 77028593
N'-hydroxy-2-[[(1-methylcyclopentyl)methylamino]methyl]benzenecarboximidamide
CID 77027428
2-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 76994265
5-fluoro-N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide
CID 77030935
2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77065005
2-[[(4-bromophenyl)methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77025739
5-fluoro-N'-hydroxy-2-[(5,5,5-trifluoropentylamino)methyl]benzenecarboximidamide
CID 115520038
2-[[4-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylacetamide
CID 77027983
2-[(2,5-difluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026447
2-[(4-ethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77029143
2-[(2,2-dimethylmorpholin-4-yl)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 76994241
2-[[(2,4-difluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77027172

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N'-hydroxy-2-[[(1-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide?
The IUPAC name of 5-fluoro-N'-hydroxy-2-[[(1-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide (CID 114100382) is 5-fluoro-N'-hydroxy-2-[[(1-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-N'-hydroxy-2-[[(1-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide?
The canonical SMILES for 5-fluoro-N'-hydroxy-2-[[(1-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide is CC1(CNCc2ccc(F)cc2/C(N)=N/O)CC1.
What is the InChIKey of 5-fluoro-N'-hydroxy-2-[[(1-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide?
The InChIKey is KNMLBJUETMMGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-13(4-5-13)8-16-7-9-2-3-10(14)6-11(9)12(15)17-18/h2-3,6,16,18H,4-5,7-8H2,1H3,(H2,15,17).
What are the key properties of 5-fluoro-N'-hydroxy-2-[[(1-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide?
5-fluoro-N'-hydroxy-2-[[(1-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide has a molecular weight of 251.30 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N'-hydroxy-2-[[(1-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 114100382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).