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

C12H17BrFN3 — CID 54993081

IUPAC3-[(4-bromo-2-fluorophenyl)methyl-ethylamino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC)Cc1ccc(Br)cc1F
InChIInChI=1S/C12H17BrFN3/c1-2-17(6-5-12(15)16)8-9-3-4-10(13)7-11(9)14/h3-4,7H,2,5-6,8H2,1H3,(H3,15,16)
InChIKeyRONHVWWLLBDDQD-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.74
Rot. Bonds6

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

3-[(4-bromo-2-fluorophenyl)methyl-ethylamino]propanimidamide (PubChem CID 54993081) has the molecular formula C12H17BrFN3 and a molecular weight of 302.19 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methyl-ethylamino]propanimidamide.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methyl-ethylamino]propanimidamide
PubChem CID54993081
Molecular FormulaC12H17BrFN3
Molecular Weight302.19 g/mol
Exact Mass301.06
IUPAC Name3-[(4-bromo-2-fluorophenyl)methyl-ethylamino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC)Cc1ccc(Br)cc1F
InChIInChI=1S/C12H17BrFN3/c1-2-17(6-5-12(15)16)8-9-3-4-10(13)7-11(9)14/h3-4,7H,2,5-6,8H2,1H3,(H3,15,16)
InChIKeyRONHVWWLLBDDQD-UHFFFAOYSA-N
XLogP2.74
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.74
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-ethylamino]propanimidamide?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl-ethylamino]propanimidamide (CID 54993081) is 3-[(4-bromo-2-fluorophenyl)methyl-ethylamino]propanimidamide.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methyl-ethylamino]propanimidamide?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methyl-ethylamino]propanimidamide is [H]/N=C(\N)CCN(CC)Cc1ccc(Br)cc1F.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methyl-ethylamino]propanimidamide?
The InChIKey is RONHVWWLLBDDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN3/c1-2-17(6-5-12(15)16)8-9-3-4-10(13)7-11(9)14/h3-4,7H,2,5-6,8H2,1H3,(H3,15,16).
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methyl-ethylamino]propanimidamide?
3-[(4-bromo-2-fluorophenyl)methyl-ethylamino]propanimidamide has a molecular weight of 302.19 g/mol, XLogP of 2.74, 6 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-ethylamino]propanimidamide is sourced from PubChem (CID 54993081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).