4-(2-amino-3-fluoro-1-methoxypropyl)benzenecarboximidamide

C11H16FN3O — CID 143418400

IUPAC4-(2-amino-3-fluoro-1-methoxypropyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C(OC)C(N)CF)cc1
InChIInChI=1S/C11H16FN3O/c1-16-10(9(13)6-12)7-2-4-8(5-3-7)11(14)15/h2-5,9-10H,6,13H2,1H3,(H3,14,15)
InChIKeyIHODWNHCAJAPFA-UHFFFAOYSA-N
MW225.27 g/mol
LogP0.95
Rot. Bonds5

About 4-(2-amino-3-fluoro-1-methoxypropyl)benzenecarboximidamide

4-(2-amino-3-fluoro-1-methoxypropyl)benzenecarboximidamide (PubChem CID 143418400) has the molecular formula C11H16FN3O and a molecular weight of 225.27 g/mol. Its IUPAC name is 4-(2-amino-3-fluoro-1-methoxypropyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-(2-amino-3-fluoro-1-methoxypropyl)benzenecarboximidamide
PubChem CID143418400
Molecular FormulaC11H16FN3O
Molecular Weight225.27 g/mol
Exact Mass225.13
IUPAC Name4-(2-amino-3-fluoro-1-methoxypropyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C(OC)C(N)CF)cc1
InChIInChI=1S/C11H16FN3O/c1-16-10(9(13)6-12)7-2-4-8(5-3-7)11(14)15/h2-5,9-10H,6,13H2,1H3,(H3,14,15)
InChIKeyIHODWNHCAJAPFA-UHFFFAOYSA-N
XLogP0.95
TPSA85.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 4-(2-amino-3-fluoro-1-methoxypropyl)benzenecarboximidamide?
The IUPAC name of 4-(2-amino-3-fluoro-1-methoxypropyl)benzenecarboximidamide (CID 143418400) is 4-(2-amino-3-fluoro-1-methoxypropyl)benzenecarboximidamide.
What is the SMILES notation for 4-(2-amino-3-fluoro-1-methoxypropyl)benzenecarboximidamide?
The canonical SMILES for 4-(2-amino-3-fluoro-1-methoxypropyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(C(OC)C(N)CF)cc1.
What is the InChIKey of 4-(2-amino-3-fluoro-1-methoxypropyl)benzenecarboximidamide?
The InChIKey is IHODWNHCAJAPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O/c1-16-10(9(13)6-12)7-2-4-8(5-3-7)11(14)15/h2-5,9-10H,6,13H2,1H3,(H3,14,15).
What are the key properties of 4-(2-amino-3-fluoro-1-methoxypropyl)benzenecarboximidamide?
4-(2-amino-3-fluoro-1-methoxypropyl)benzenecarboximidamide has a molecular weight of 225.27 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-fluoro-1-methoxypropyl)benzenecarboximidamide is sourced from PubChem (CID 143418400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).