2-bromo-3-fluoro-N'-hydroxy-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide

C14H19BrFN3O2 — CID 107536038

IUPAC2-bromo-3-fluoro-N'-hydroxy-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide
SMILESCN(CC1(O)CCCC1)c1ccc(/C(N)=N/O)c(Br)c1F
InChIInChI=1S/C14H19BrFN3O2/c1-19(8-14(20)6-2-3-7-14)10-5-4-9(13(17)18-21)11(15)12(10)16/h4-5,20-21H,2-3,6-8H2,1H3,(H2,17,18)
InChIKeyBZIKQWNVHCGDQM-UHFFFAOYSA-N
MW360.23 g/mol
LogP2.42
Rot. Bonds4

About 2-bromo-3-fluoro-N'-hydroxy-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide

2-bromo-3-fluoro-N'-hydroxy-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide (PubChem CID 107536038) has the molecular formula C14H19BrFN3O2 and a molecular weight of 360.23 g/mol. Its IUPAC name is 2-bromo-3-fluoro-N'-hydroxy-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-N'-hydroxy-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide
PubChem CID107536038
Molecular FormulaC14H19BrFN3O2
Molecular Weight360.23 g/mol
Exact Mass359.06
IUPAC Name2-bromo-3-fluoro-N'-hydroxy-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide
SMILESCN(CC1(O)CCCC1)c1ccc(/C(N)=N/O)c(Br)c1F
InChIInChI=1S/C14H19BrFN3O2/c1-19(8-14(20)6-2-3-7-14)10-5-4-9(13(17)18-21)11(15)12(10)16/h4-5,20-21H,2-3,6-8H2,1H3,(H2,17,18)
InChIKeyBZIKQWNVHCGDQM-UHFFFAOYSA-N
XLogP2.42
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 52.42
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-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide?
The IUPAC name of 2-bromo-3-fluoro-N'-hydroxy-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide (CID 107536038) is 2-bromo-3-fluoro-N'-hydroxy-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-3-fluoro-N'-hydroxy-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide?
The canonical SMILES for 2-bromo-3-fluoro-N'-hydroxy-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide is CN(CC1(O)CCCC1)c1ccc(/C(N)=N/O)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-N'-hydroxy-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide?
The InChIKey is BZIKQWNVHCGDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN3O2/c1-19(8-14(20)6-2-3-7-14)10-5-4-9(13(17)18-21)11(15)12(10)16/h4-5,20-21H,2-3,6-8H2,1H3,(H2,17,18).
What are the key properties of 2-bromo-3-fluoro-N'-hydroxy-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide?
2-bromo-3-fluoro-N'-hydroxy-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide has a molecular weight of 360.23 g/mol, XLogP of 2.42, 4 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-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide is sourced from PubChem (CID 107536038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).