2-bromo-3-fluoro-N'-hydroxy-4-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide

C13H17BrFN3O2 — CID 107535995

IUPAC2-bromo-3-fluoro-N'-hydroxy-4-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide
SMILESCC1(O)CCN(c2ccc(/C(N)=N/O)c(Br)c2F)CC1
InChIInChI=1S/C13H17BrFN3O2/c1-13(19)4-6-18(7-5-13)9-3-2-8(12(16)17-20)10(14)11(9)15/h2-3,19-20H,4-7H2,1H3,(H2,16,17)
InChIKeyRYJYPHNHXMGHBQ-UHFFFAOYSA-N
MW346.20 g/mol
LogP2.03
Rot. Bonds2

About 2-bromo-3-fluoro-N'-hydroxy-4-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide

2-bromo-3-fluoro-N'-hydroxy-4-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide (PubChem CID 107535995) has the molecular formula C13H17BrFN3O2 and a molecular weight of 346.20 g/mol. Its IUPAC name is 2-bromo-3-fluoro-N'-hydroxy-4-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-N'-hydroxy-4-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide
PubChem CID107535995
Molecular FormulaC13H17BrFN3O2
Molecular Weight346.20 g/mol
Exact Mass345.05
IUPAC Name2-bromo-3-fluoro-N'-hydroxy-4-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide
SMILESCC1(O)CCN(c2ccc(/C(N)=N/O)c(Br)c2F)CC1
InChIInChI=1S/C13H17BrFN3O2/c1-13(19)4-6-18(7-5-13)9-3-2-8(12(16)17-20)10(14)11(9)15/h2-3,19-20H,4-7H2,1H3,(H2,16,17)
InChIKeyRYJYPHNHXMGHBQ-UHFFFAOYSA-N
XLogP2.03
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 52.03
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-N'-hydroxy-4-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide?
The IUPAC name of 2-bromo-3-fluoro-N'-hydroxy-4-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide (CID 107535995) is 2-bromo-3-fluoro-N'-hydroxy-4-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide.
What is the SMILES notation for 2-bromo-3-fluoro-N'-hydroxy-4-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide?
The canonical SMILES for 2-bromo-3-fluoro-N'-hydroxy-4-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide is CC1(O)CCN(c2ccc(/C(N)=N/O)c(Br)c2F)CC1.
What is the InChIKey of 2-bromo-3-fluoro-N'-hydroxy-4-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide?
The InChIKey is RYJYPHNHXMGHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3O2/c1-13(19)4-6-18(7-5-13)9-3-2-8(12(16)17-20)10(14)11(9)15/h2-3,19-20H,4-7H2,1H3,(H2,16,17).
What are the key properties of 2-bromo-3-fluoro-N'-hydroxy-4-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide?
2-bromo-3-fluoro-N'-hydroxy-4-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide has a molecular weight of 346.20 g/mol, XLogP of 2.03, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-N'-hydroxy-4-(4-hydroxy-4-methylpiperidin-1-yl)benzenecarboximidamide is sourced from PubChem (CID 107535995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).