2-bromo-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide

C13H19BrFN3O2 — CID 107535985

IUPAC2-bromo-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCN(CC(C)(C)O)c1ccc(/C(N)=N/O)c(Br)c1F
InChIInChI=1S/C13H19BrFN3O2/c1-4-18(7-13(2,3)19)9-6-5-8(12(16)17-20)10(14)11(9)15/h5-6,19-20H,4,7H2,1-3H3,(H2,16,17)
InChIKeyDVQHXAXJQHZMRY-UHFFFAOYSA-N
MW348.22 g/mol
LogP2.28
Rot. Bonds5

About 2-bromo-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide

2-bromo-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 107535985) has the molecular formula C13H19BrFN3O2 and a molecular weight of 348.22 g/mol. Its IUPAC name is 2-bromo-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID107535985
Molecular FormulaC13H19BrFN3O2
Molecular Weight348.22 g/mol
Exact Mass347.06
IUPAC Name2-bromo-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCN(CC(C)(C)O)c1ccc(/C(N)=N/O)c(Br)c1F
InChIInChI=1S/C13H19BrFN3O2/c1-4-18(7-13(2,3)19)9-6-5-8(12(16)17-20)10(14)11(9)15/h5-6,19-20H,4,7H2,1-3H3,(H2,16,17)
InChIKeyDVQHXAXJQHZMRY-UHFFFAOYSA-N
XLogP2.28
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 52.28
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-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-bromo-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide (CID 107535985) is 2-bromo-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-bromo-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-bromo-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide is CCN(CC(C)(C)O)c1ccc(/C(N)=N/O)c(Br)c1F.
What is the InChIKey of 2-bromo-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is DVQHXAXJQHZMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3O2/c1-4-18(7-13(2,3)19)9-6-5-8(12(16)17-20)10(14)11(9)15/h5-6,19-20H,4,7H2,1-3H3,(H2,16,17).
What are the key properties of 2-bromo-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide?
2-bromo-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 348.22 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 107535985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).