3-fluoro-N'-hydroxy-4-[[(2-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide

C13H18FN3O — CID 113463881

IUPAC3-fluoro-N'-hydroxy-4-[[(2-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide
SMILESCC1CC1CNCc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C13H18FN3O/c1-8-4-11(8)7-16-6-10-3-2-9(5-12(10)14)13(15)17-18/h2-3,5,8,11,16,18H,4,6-7H2,1H3,(H2,15,17)
InChIKeyVJQKRLAMOHPQEH-UHFFFAOYSA-N
MW251.30 g/mol
LogP1.67
Rot. Bonds5

About 3-fluoro-N'-hydroxy-4-[[(2-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[[(2-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide (PubChem CID 113463881) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[[(2-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[[(2-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide
PubChem CID113463881
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name3-fluoro-N'-hydroxy-4-[[(2-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide
SMILESCC1CC1CNCc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C13H18FN3O/c1-8-4-11(8)7-16-6-10-3-2-9(5-12(10)14)13(15)17-18/h2-3,5,8,11,16,18H,4,6-7H2,1H3,(H2,15,17)
InChIKeyVJQKRLAMOHPQEH-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
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

4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026658
4-[(cyclopentylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77030237
3-fluoro-N'-hydroxy-4-[(oxan-2-ylmethylamino)methyl]benzenecarboximidamide
CID 77032733
N-[(4-chloro-2-fluorophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 114842672
3-chloro-N'-hydroxy-4-[[(2-methylcyclopentyl)methylamino]methyl]benzenecarboximidamide
CID 107418885
3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]benzenecarboximidamide
CID 115360512
3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]benzenecarboximidamide
CID 114629968
3-fluoro-N'-hydroxy-4-[(6-hydroxyhexylamino)methyl]benzenecarboximidamide
CID 107853275
3-fluoro-N'-hydroxy-4-[(3-methylsulfonylpropylamino)methyl]benzenecarboximidamide
CID 77031947
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
N-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-5-methyloxolane-3-carboxamide
CID 114827088

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[[(2-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[[(2-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide (CID 113463881) is 3-fluoro-N'-hydroxy-4-[[(2-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[[(2-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[[(2-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide is CC1CC1CNCc1ccc(/C(N)=N/O)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[[(2-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide?
The InChIKey is VJQKRLAMOHPQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-8-4-11(8)7-16-6-10-3-2-9(5-12(10)14)13(15)17-18/h2-3,5,8,11,16,18H,4,6-7H2,1H3,(H2,15,17).
What are the key properties of 3-fluoro-N'-hydroxy-4-[[(2-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[[(2-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide has a molecular weight of 251.30 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-[[(2-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 113463881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).