1-amino-3-(3-bromo-4-fluorophenyl)-2-(1-methoxypropan-2-yl)guanidine

C11H16BrFN4O — CID 116516443

IUPAC1-amino-3-(3-bromo-4-fluorophenyl)-2-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)/N=C(\NN)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C11H16BrFN4O/c1-7(6-18-2)15-11(17-14)16-8-3-4-10(13)9(12)5-8/h3-5,7H,6,14H2,1-2H3,(H2,15,16,17)
InChIKeyMFJZOTZAWNYOFM-UHFFFAOYSA-N
MW319.18 g/mol
LogP1.85
Rot. Bonds4

About 1-amino-3-(3-bromo-4-fluorophenyl)-2-(1-methoxypropan-2-yl)guanidine

1-amino-3-(3-bromo-4-fluorophenyl)-2-(1-methoxypropan-2-yl)guanidine (PubChem CID 116516443) has the molecular formula C11H16BrFN4O and a molecular weight of 319.18 g/mol. Its IUPAC name is 1-amino-3-(3-bromo-4-fluorophenyl)-2-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name1-amino-3-(3-bromo-4-fluorophenyl)-2-(1-methoxypropan-2-yl)guanidine
PubChem CID116516443
Molecular FormulaC11H16BrFN4O
Molecular Weight319.18 g/mol
Exact Mass318.05
IUPAC Name1-amino-3-(3-bromo-4-fluorophenyl)-2-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)/N=C(\NN)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C11H16BrFN4O/c1-7(6-18-2)15-11(17-14)16-8-3-4-10(13)9(12)5-8/h3-5,7H,6,14H2,1-2H3,(H2,15,16,17)
InChIKeyMFJZOTZAWNYOFM-UHFFFAOYSA-N
XLogP1.85
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 1-amino-3-(3-bromo-4-fluorophenyl)-2-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 1-amino-3-(3-bromo-4-fluorophenyl)-2-(1-methoxypropan-2-yl)guanidine (CID 116516443) is 1-amino-3-(3-bromo-4-fluorophenyl)-2-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 1-amino-3-(3-bromo-4-fluorophenyl)-2-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 1-amino-3-(3-bromo-4-fluorophenyl)-2-(1-methoxypropan-2-yl)guanidine is COCC(C)/N=C(\NN)Nc1ccc(F)c(Br)c1.
What is the InChIKey of 1-amino-3-(3-bromo-4-fluorophenyl)-2-(1-methoxypropan-2-yl)guanidine?
The InChIKey is MFJZOTZAWNYOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrFN4O/c1-7(6-18-2)15-11(17-14)16-8-3-4-10(13)9(12)5-8/h3-5,7H,6,14H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-amino-3-(3-bromo-4-fluorophenyl)-2-(1-methoxypropan-2-yl)guanidine?
1-amino-3-(3-bromo-4-fluorophenyl)-2-(1-methoxypropan-2-yl)guanidine has a molecular weight of 319.18 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-bromo-4-fluorophenyl)-2-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 116516443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).