2-[3-(4-bromo-2-fluorophenyl)propyl]-1,1-diethylguanidine

C14H21BrFN3 — CID 111814596

IUPAC2-[3-(4-bromo-2-fluorophenyl)propyl]-1,1-diethylguanidine
SMILESCCN(CC)/C(N)=N/CCCc1ccc(Br)cc1F
InChIInChI=1S/C14H21BrFN3/c1-3-19(4-2)14(17)18-9-5-6-11-7-8-12(15)10-13(11)16/h7-8,10H,3-6,9H2,1-2H3,(H2,17,18)
InChIKeyWMZZLGZQJMRIGW-UHFFFAOYSA-N
MW330.25 g/mol
LogP3.18
Rot. Bonds6

About 2-[3-(4-bromo-2-fluorophenyl)propyl]-1,1-diethylguanidine

2-[3-(4-bromo-2-fluorophenyl)propyl]-1,1-diethylguanidine (PubChem CID 111814596) has the molecular formula C14H21BrFN3 and a molecular weight of 330.25 g/mol. Its IUPAC name is 2-[3-(4-bromo-2-fluorophenyl)propyl]-1,1-diethylguanidine.

Molecular Properties

Compound Name2-[3-(4-bromo-2-fluorophenyl)propyl]-1,1-diethylguanidine
PubChem CID111814596
Molecular FormulaC14H21BrFN3
Molecular Weight330.25 g/mol
Exact Mass329.09
IUPAC Name2-[3-(4-bromo-2-fluorophenyl)propyl]-1,1-diethylguanidine
SMILESCCN(CC)/C(N)=N/CCCc1ccc(Br)cc1F
InChIInChI=1S/C14H21BrFN3/c1-3-19(4-2)14(17)18-9-5-6-11-7-8-12(15)10-13(11)16/h7-8,10H,3-6,9H2,1-2H3,(H2,17,18)
InChIKeyWMZZLGZQJMRIGW-UHFFFAOYSA-N
XLogP3.18
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-bromo-4-fluorophenyl)ethyl]-1,1-diethylguanidine;hydroiodide
CID 111076008
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine
CID 111604112
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111604243
2-[3-(4-bromo-2-methoxyphenyl)propyl]guanidine;hydroiodide
CID 110029294
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111604367
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111979428
2-[2-(5-bromothiophen-2-yl)ethyl]-1,1-diethylguanidine
CID 111039489
2-[(3-bromophenyl)methyl]-1,1-diethylguanidine
CID 111044516
4-bromo-1-(4-bromoheptyl)-2-fluorobenzene
CID 64508963
6-(4-bromo-2-fluorophenyl)-2-methylhexan-3-ol
CID 64515603
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111604024
4-bromo-1-[4-[4-(4-bromo-2-fluorophenyl)butoxy]butyl]-2-fluorobenzene
CID 164578261

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromo-2-fluorophenyl)propyl]-1,1-diethylguanidine?
The IUPAC name of 2-[3-(4-bromo-2-fluorophenyl)propyl]-1,1-diethylguanidine (CID 111814596) is 2-[3-(4-bromo-2-fluorophenyl)propyl]-1,1-diethylguanidine.
What is the SMILES notation for 2-[3-(4-bromo-2-fluorophenyl)propyl]-1,1-diethylguanidine?
The canonical SMILES for 2-[3-(4-bromo-2-fluorophenyl)propyl]-1,1-diethylguanidine is CCN(CC)/C(N)=N/CCCc1ccc(Br)cc1F.
What is the InChIKey of 2-[3-(4-bromo-2-fluorophenyl)propyl]-1,1-diethylguanidine?
The InChIKey is WMZZLGZQJMRIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFN3/c1-3-19(4-2)14(17)18-9-5-6-11-7-8-12(15)10-13(11)16/h7-8,10H,3-6,9H2,1-2H3,(H2,17,18).
What are the key properties of 2-[3-(4-bromo-2-fluorophenyl)propyl]-1,1-diethylguanidine?
2-[3-(4-bromo-2-fluorophenyl)propyl]-1,1-diethylguanidine has a molecular weight of 330.25 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromo-2-fluorophenyl)propyl]-1,1-diethylguanidine is sourced from PubChem (CID 111814596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).