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

C14H20FN3O2 — CID 114629968

IUPAC3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]benzenecarboximidamide
SMILESCC1(C)C(O)CC1NCc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C14H20FN3O2/c1-14(2)11(6-12(14)19)17-7-9-4-3-8(5-10(9)15)13(16)18-20/h3-5,11-12,17,19-20H,6-7H2,1-2H3,(H2,16,18)
InChIKeyLUPFJCUNBWNLRG-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.17
Rot. Bonds4

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

3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]benzenecarboximidamide (PubChem CID 114629968) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]benzenecarboximidamide
PubChem CID114629968
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]benzenecarboximidamide
SMILESCC1(C)C(O)CC1NCc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C14H20FN3O2/c1-14(2)11(6-12(14)19)17-7-9-4-3-8(5-10(9)15)13(16)18-20/h3-5,11-12,17,19-20H,6-7H2,1-2H3,(H2,16,18)
InChIKeyLUPFJCUNBWNLRG-UHFFFAOYSA-N
XLogP1.17
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.17
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

N'-hydroxy-3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]benzenecarboximidamide
CID 114629959
4-fluoro-3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]benzamide
CID 114629521
3-fluoro-N'-hydroxy-4-[[(2-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide
CID 113463881
3-fluoro-N'-hydroxy-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide
CID 77032481
4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026658
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129
4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 106669732
4-[(cyclopentylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77030237
3-[(2-chloro-6-fluorophenyl)methylamino]-2,2-dimethylcyclobutan-1-ol
CID 115976632
3-fluoro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032625
3-[(2,4-dimethylphenyl)methylamino]-2,2-dimethylcyclobutan-1-ol
CID 113357530
3-fluoro-N'-hydroxy-4-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]benzenecarboximidamide
CID 77028031

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]benzenecarboximidamide (CID 114629968) is 3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]benzenecarboximidamide is CC1(C)C(O)CC1NCc1ccc(/C(N)=N/O)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]benzenecarboximidamide?
The InChIKey is LUPFJCUNBWNLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-14(2)11(6-12(14)19)17-7-9-4-3-8(5-10(9)15)13(16)18-20/h3-5,11-12,17,19-20H,6-7H2,1-2H3,(H2,16,18).
What are the key properties of 3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]benzenecarboximidamide has a molecular weight of 281.33 g/mol, XLogP of 1.17, 4 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-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 114629968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).