4-[butan-2-yl(methyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide

C12H18FN3O — CID 43658169

IUPAC4-[butan-2-yl(methyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCC(C)N(C)c1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C12H18FN3O/c1-4-8(2)16(3)11-6-5-9(7-10(11)13)12(14)15-17/h5-8,17H,4H2,1-3H3,(H2,14,15)
InChIKeyJSIQSOUCLIYSBY-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.15
Rot. Bonds4

About 4-[butan-2-yl(methyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide

4-[butan-2-yl(methyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 43658169) has the molecular formula C12H18FN3O and a molecular weight of 239.29 g/mol. Its IUPAC name is 4-[butan-2-yl(methyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[butan-2-yl(methyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID43658169
Molecular FormulaC12H18FN3O
Molecular Weight239.29 g/mol
Exact Mass239.14
IUPAC Name4-[butan-2-yl(methyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCC(C)N(C)c1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C12H18FN3O/c1-4-8(2)16(3)11-6-5-9(7-10(11)13)12(14)15-17/h5-8,17H,4H2,1-3H3,(H2,14,15)
InChIKeyJSIQSOUCLIYSBY-UHFFFAOYSA-N
XLogP2.15
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[butan-2-yl(methyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[butan-2-yl(methyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide (CID 43658169) is 4-[butan-2-yl(methyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[butan-2-yl(methyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[butan-2-yl(methyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide is CCC(C)N(C)c1ccc(/C(N)=N/O)cc1F.
What is the InChIKey of 4-[butan-2-yl(methyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is JSIQSOUCLIYSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O/c1-4-8(2)16(3)11-6-5-9(7-10(11)13)12(14)15-17/h5-8,17H,4H2,1-3H3,(H2,14,15).
What are the key properties of 4-[butan-2-yl(methyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide?
4-[butan-2-yl(methyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 239.29 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl(methyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 43658169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).