2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine

C13H19BrFN3 — CID 111077827

IUPAC2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine
SMILESCN(C)C(=NCCc1cc(Br)ccc1F)N(C)C
InChIInChI=1S/C13H19BrFN3/c1-17(2)13(18(3)4)16-8-7-10-9-11(14)5-6-12(10)15/h5-6,9H,7-8H2,1-4H3
InChIKeyWPZUZSUOEAGUDM-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.61
Rot. Bonds3

About 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine

2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine (PubChem CID 111077827) has the molecular formula C13H19BrFN3 and a molecular weight of 316.22 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine.

Molecular Properties

Compound Name2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine
PubChem CID111077827
Molecular FormulaC13H19BrFN3
Molecular Weight316.22 g/mol
Exact Mass315.07
IUPAC Name2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine
SMILESCN(C)C(=NCCc1cc(Br)ccc1F)N(C)C
InChIInChI=1S/C13H19BrFN3/c1-17(2)13(18(3)4)16-8-7-10-9-11(14)5-6-12(10)15/h5-6,9H,7-8H2,1-4H3
InChIKeyWPZUZSUOEAGUDM-UHFFFAOYSA-N
XLogP2.61
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.61
H-Bond Donors ≤ 50
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-(5-bromo-2-fluorophenyl)ethyl]-1,3-diethylguanidine
CID 110926886
2-(5-bromo-2-fluorophenyl)-N-ethyl-N-methylethanamine
CID 115259643
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136922127
N-[2-(5-bromo-2-fluorophenyl)ethyl]-N-methylacetamide
CID 115191354
2-(5-bromo-2-fluorophenyl)ethyl-methylcarbamic acid
CID 115171319
N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956838
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid
CID 115005644
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111077796
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-cyclopentylguanidine;hydroiodide
CID 119120172
4-bromo-2-ethyl-1-fluorobenzene
CID 22641025
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-2,2-dimethylpropan-1-ol
CID 115135545
3-(5-bromo-2-fluorophenyl)-N'-methylpropanehydrazide
CID 116846409

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine?
The IUPAC name of 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine (CID 111077827) is 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine.
What is the SMILES notation for 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine?
The canonical SMILES for 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine is CN(C)C(=NCCc1cc(Br)ccc1F)N(C)C.
What is the InChIKey of 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine?
The InChIKey is WPZUZSUOEAGUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3/c1-17(2)13(18(3)4)16-8-7-10-9-11(14)5-6-12(10)15/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine?
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine has a molecular weight of 316.22 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,1,3,3-tetramethylguanidine is sourced from PubChem (CID 111077827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).