3-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanimidamide

C11H15BrFN3 — CID 43438714

IUPAC3-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanimidamide
SMILES[H]/N=C(\N)CCN(C)Cc1ccc(Br)cc1F
InChIInChI=1S/C11H15BrFN3/c1-16(5-4-11(14)15)7-8-2-3-9(12)6-10(8)13/h2-3,6H,4-5,7H2,1H3,(H3,14,15)
InChIKeyLECQYQRANOVDSO-UHFFFAOYSA-N
MW288.16 g/mol
LogP2.35
Rot. Bonds5

About 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanimidamide

3-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanimidamide (PubChem CID 43438714) has the molecular formula C11H15BrFN3 and a molecular weight of 288.16 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanimidamide.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanimidamide
PubChem CID43438714
Molecular FormulaC11H15BrFN3
Molecular Weight288.16 g/mol
Exact Mass287.04
IUPAC Name3-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanimidamide
SMILES[H]/N=C(\N)CCN(C)Cc1ccc(Br)cc1F
InChIInChI=1S/C11H15BrFN3/c1-16(5-4-11(14)15)7-8-2-3-9(12)6-10(8)13/h2-3,6H,4-5,7H2,1H3,(H3,14,15)
InChIKeyLECQYQRANOVDSO-UHFFFAOYSA-N
XLogP2.35
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 52.35
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-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanimidamide?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanimidamide (CID 43438714) is 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanimidamide.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanimidamide?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanimidamide is [H]/N=C(\N)CCN(C)Cc1ccc(Br)cc1F.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanimidamide?
The InChIKey is LECQYQRANOVDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFN3/c1-16(5-4-11(14)15)7-8-2-3-9(12)6-10(8)13/h2-3,6H,4-5,7H2,1H3,(H3,14,15).
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanimidamide?
3-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanimidamide has a molecular weight of 288.16 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)methyl-methylamino]propanimidamide is sourced from PubChem (CID 43438714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).