3-fluoro-4-(propan-2-yloxymethyl)benzenecarboximidamide

C11H15FN2O — CID 24695831

IUPAC3-fluoro-4-(propan-2-yloxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COC(C)C)c(F)c1
InChIInChI=1S/C11H15FN2O/c1-7(2)15-6-9-4-3-8(11(13)14)5-10(9)12/h3-5,7H,6H2,1-2H3,(H3,13,14)
InChIKeyVEHXLCCRRRNWFB-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.03
Rot. Bonds4

About 3-fluoro-4-(propan-2-yloxymethyl)benzenecarboximidamide

3-fluoro-4-(propan-2-yloxymethyl)benzenecarboximidamide (PubChem CID 24695831) has the molecular formula C11H15FN2O and a molecular weight of 210.25 g/mol. Its IUPAC name is 3-fluoro-4-(propan-2-yloxymethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-(propan-2-yloxymethyl)benzenecarboximidamide
PubChem CID24695831
Molecular FormulaC11H15FN2O
Molecular Weight210.25 g/mol
Exact Mass210.12
IUPAC Name3-fluoro-4-(propan-2-yloxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COC(C)C)c(F)c1
InChIInChI=1S/C11H15FN2O/c1-7(2)15-6-9-4-3-8(11(13)14)5-10(9)12/h3-5,7H,6H2,1-2H3,(H3,13,14)
InChIKeyVEHXLCCRRRNWFB-UHFFFAOYSA-N
XLogP2.03
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(propan-2-yloxymethyl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-(propan-2-yloxymethyl)benzenecarboximidamide (CID 24695831) is 3-fluoro-4-(propan-2-yloxymethyl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-(propan-2-yloxymethyl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-(propan-2-yloxymethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(COC(C)C)c(F)c1.
What is the InChIKey of 3-fluoro-4-(propan-2-yloxymethyl)benzenecarboximidamide?
The InChIKey is VEHXLCCRRRNWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O/c1-7(2)15-6-9-4-3-8(11(13)14)5-10(9)12/h3-5,7H,6H2,1-2H3,(H3,13,14).
What are the key properties of 3-fluoro-4-(propan-2-yloxymethyl)benzenecarboximidamide?
3-fluoro-4-(propan-2-yloxymethyl)benzenecarboximidamide has a molecular weight of 210.25 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(propan-2-yloxymethyl)benzenecarboximidamide is sourced from PubChem (CID 24695831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).