3,5-difluoro-N'-hydroxy-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzenecarboximidamide

C13H17F2N3O2 — CID 102781366

IUPAC3,5-difluoro-N'-hydroxy-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzenecarboximidamide
SMILESCC1CCN(c2c(F)cc(C(N)=NO)cc2F)C1CO
InChIInChI=1S/C13H17F2N3O2/c1-7-2-3-18(11(7)6-19)12-9(14)4-8(5-10(12)15)13(16)17-20/h4-5,7,11,19-20H,2-3,6H2,1H3,(H2,16,17)
InChIKeyPULSNJRPFZAVDR-UHFFFAOYSA-N
MW285.29 g/mol
LogP1.27
Rot. Bonds3

About 3,5-difluoro-N'-hydroxy-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzenecarboximidamide

3,5-difluoro-N'-hydroxy-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzenecarboximidamide (PubChem CID 102781366) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is 3,5-difluoro-N'-hydroxy-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3,5-difluoro-N'-hydroxy-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzenecarboximidamide
PubChem CID102781366
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC Name3,5-difluoro-N'-hydroxy-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzenecarboximidamide
SMILESCC1CCN(c2c(F)cc(C(N)=NO)cc2F)C1CO
InChIInChI=1S/C13H17F2N3O2/c1-7-2-3-18(11(7)6-19)12-9(14)4-8(5-10(12)15)13(16)17-20/h4-5,7,11,19-20H,2-3,6H2,1H3,(H2,16,17)
InChIKeyPULSNJRPFZAVDR-UHFFFAOYSA-N
XLogP1.27
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.27
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-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2,6-dimethylpyridine-3-carboximidamide
CID 102781359
4-(2,3-dimethylthiomorpholin-4-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide
CID 104874523
[1-(6-amino-3,5-difluoro-2-pyridinyl)-3-methylpyrrolidin-2-yl]methanol
CID 114074767
4-(4-ethylazepan-1-yl)-3,5-difluoro-N'-hydroxybenzenecarboximidamide
CID 81286775
[1-[2-[(1R)-1-aminoethyl]-4-fluoro-5-methylphenyl]-3-methylpyrrolidin-2-yl]methanol
CID 102781840
N'-hydroxy-6-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]pyridine-3-carboximidamide
CID 102784290
4-(cyclopropylmethoxy)-3,5-difluoro-N'-hydroxybenzenecarboximidamide
CID 81285641
N'-hydroxy-2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 102781413
3-fluoro-N'-hydroxy-4-(2-methylpiperidin-1-yl)benzenecarboximidamide
CID 43658120
[1-(4-aminophenyl)-3-methylpyrrolidin-2-yl]methanol
CID 102777231
3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarboximidamide
CID 81286690
[(2S,3R)-1-(3-fluoro-2-pyridinyl)-3-methylpyrrolidin-2-yl]methanol
CID 129413727

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N'-hydroxy-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzenecarboximidamide?
The IUPAC name of 3,5-difluoro-N'-hydroxy-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzenecarboximidamide (CID 102781366) is 3,5-difluoro-N'-hydroxy-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzenecarboximidamide.
What is the SMILES notation for 3,5-difluoro-N'-hydroxy-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzenecarboximidamide?
The canonical SMILES for 3,5-difluoro-N'-hydroxy-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzenecarboximidamide is CC1CCN(c2c(F)cc(C(N)=NO)cc2F)C1CO.
What is the InChIKey of 3,5-difluoro-N'-hydroxy-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzenecarboximidamide?
The InChIKey is PULSNJRPFZAVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c1-7-2-3-18(11(7)6-19)12-9(14)4-8(5-10(12)15)13(16)17-20/h4-5,7,11,19-20H,2-3,6H2,1H3,(H2,16,17).
What are the key properties of 3,5-difluoro-N'-hydroxy-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzenecarboximidamide?
3,5-difluoro-N'-hydroxy-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzenecarboximidamide has a molecular weight of 285.29 g/mol, XLogP of 1.27, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N'-hydroxy-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 102781366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).