2-[(5-bromo-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine

C12H17BrFN3 — CID 62362231

IUPAC2-[(5-bromo-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine
SMILESCC(C)CN/C(N)=N/Cc1cc(Br)ccc1F
InChIInChI=1S/C12H17BrFN3/c1-8(2)6-16-12(15)17-7-9-5-10(13)3-4-11(9)14/h3-5,8H,6-7H2,1-2H3,(H3,15,16,17)
InChIKeyCGWUKEKKCIHXNF-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.65
Rot. Bonds4

About 2-[(5-bromo-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine

2-[(5-bromo-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine (PubChem CID 62362231) has the molecular formula C12H17BrFN3 and a molecular weight of 302.19 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine
PubChem CID62362231
Molecular FormulaC12H17BrFN3
Molecular Weight302.19 g/mol
Exact Mass301.06
IUPAC Name2-[(5-bromo-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine
SMILESCC(C)CN/C(N)=N/Cc1cc(Br)ccc1F
InChIInChI=1S/C12H17BrFN3/c1-8(2)6-16-12(15)17-7-9-5-10(13)3-4-11(9)14/h3-5,8H,6-7H2,1-2H3,(H3,15,16,17)
InChIKeyCGWUKEKKCIHXNF-UHFFFAOYSA-N
XLogP2.65
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 2-[(5-bromo-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine (CID 62362231) is 2-[(5-bromo-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine is CC(C)CN/C(N)=N/Cc1cc(Br)ccc1F.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine?
The InChIKey is CGWUKEKKCIHXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN3/c1-8(2)6-16-12(15)17-7-9-5-10(13)3-4-11(9)14/h3-5,8H,6-7H2,1-2H3,(H3,15,16,17).
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine?
2-[(5-bromo-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine has a molecular weight of 302.19 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine is sourced from PubChem (CID 62362231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).