2-[(2-bromo-5-fluorophenyl)methyl]-1-(3-methylbutyl)guanidine

C13H19BrFN3 — CID 111045740

IUPAC2-[(2-bromo-5-fluorophenyl)methyl]-1-(3-methylbutyl)guanidine
SMILESCC(C)CCN/C(N)=N/Cc1cc(F)ccc1Br
InChIInChI=1S/C13H19BrFN3/c1-9(2)5-6-17-13(16)18-8-10-7-11(15)3-4-12(10)14/h3-4,7,9H,5-6,8H2,1-2H3,(H3,16,17,18)
InChIKeyXEYLAZZJTJCEFC-UHFFFAOYSA-N
MW316.22 g/mol
LogP3.04
Rot. Bonds5

About 2-[(2-bromo-5-fluorophenyl)methyl]-1-(3-methylbutyl)guanidine

2-[(2-bromo-5-fluorophenyl)methyl]-1-(3-methylbutyl)guanidine (PubChem CID 111045740) has the molecular formula C13H19BrFN3 and a molecular weight of 316.22 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)methyl]-1-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)methyl]-1-(3-methylbutyl)guanidine
PubChem CID111045740
Molecular FormulaC13H19BrFN3
Molecular Weight316.22 g/mol
Exact Mass315.07
IUPAC Name2-[(2-bromo-5-fluorophenyl)methyl]-1-(3-methylbutyl)guanidine
SMILESCC(C)CCN/C(N)=N/Cc1cc(F)ccc1Br
InChIInChI=1S/C13H19BrFN3/c1-9(2)5-6-17-13(16)18-8-10-7-11(15)3-4-12(10)14/h3-4,7,9H,5-6,8H2,1-2H3,(H3,16,17,18)
InChIKeyXEYLAZZJTJCEFC-UHFFFAOYSA-N
XLogP3.04
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 53.04
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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Related Compounds

2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111024821
2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111084738
2-[(4-fluoro-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111038487
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(3-methylbutyl)guanidine
CID 111805072
1-(2-bromo-5-fluorophenyl)-5-methylhexan-2-amine
CID 62604665
2-[3-(3-fluorophenyl)propyl]-1-(3-methylbutyl)guanidine
CID 111807126
N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 63452803
1-(2-bromo-5-fluorophenyl)-N,5-dimethylhexan-2-amine
CID 62603162
2-[(2-bromo-5-fluorophenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110967221
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111056482
2-[(2-methoxy-5-nitrophenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111076413
2-[(2-bromophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 110912324

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl]-1-(3-methylbutyl)guanidine?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl]-1-(3-methylbutyl)guanidine (CID 111045740) is 2-[(2-bromo-5-fluorophenyl)methyl]-1-(3-methylbutyl)guanidine.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)methyl]-1-(3-methylbutyl)guanidine?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)methyl]-1-(3-methylbutyl)guanidine is CC(C)CCN/C(N)=N/Cc1cc(F)ccc1Br.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)methyl]-1-(3-methylbutyl)guanidine?
The InChIKey is XEYLAZZJTJCEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3/c1-9(2)5-6-17-13(16)18-8-10-7-11(15)3-4-12(10)14/h3-4,7,9H,5-6,8H2,1-2H3,(H3,16,17,18).
What are the key properties of 2-[(2-bromo-5-fluorophenyl)methyl]-1-(3-methylbutyl)guanidine?
2-[(2-bromo-5-fluorophenyl)methyl]-1-(3-methylbutyl)guanidine has a molecular weight of 316.22 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorophenyl)methyl]-1-(3-methylbutyl)guanidine is sourced from PubChem (CID 111045740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).