2-[(2-bromo-5-fluorophenyl)methyl]-1-cyclopropyl-1-methylguanidine

C12H15BrFN3 — CID 110029810

IUPAC2-[(2-bromo-5-fluorophenyl)methyl]-1-cyclopropyl-1-methylguanidine
SMILESCN(/C(N)=N/Cc1cc(F)ccc1Br)C1CC1
InChIInChI=1S/C12H15BrFN3/c1-17(10-3-4-10)12(15)16-7-8-6-9(14)2-5-11(8)13/h2,5-6,10H,3-4,7H2,1H3,(H2,15,16)
InChIKeyINWRXRFOGREVHT-UHFFFAOYSA-N
MW300.17 g/mol
LogP2.50
Rot. Bonds3

About 2-[(2-bromo-5-fluorophenyl)methyl]-1-cyclopropyl-1-methylguanidine

2-[(2-bromo-5-fluorophenyl)methyl]-1-cyclopropyl-1-methylguanidine (PubChem CID 110029810) has the molecular formula C12H15BrFN3 and a molecular weight of 300.17 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)methyl]-1-cyclopropyl-1-methylguanidine.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)methyl]-1-cyclopropyl-1-methylguanidine
PubChem CID110029810
Molecular FormulaC12H15BrFN3
Molecular Weight300.17 g/mol
Exact Mass299.04
IUPAC Name2-[(2-bromo-5-fluorophenyl)methyl]-1-cyclopropyl-1-methylguanidine
SMILESCN(/C(N)=N/Cc1cc(F)ccc1Br)C1CC1
InChIInChI=1S/C12H15BrFN3/c1-17(10-3-4-10)12(15)16-7-8-6-9(14)2-5-11(8)13/h2,5-6,10H,3-4,7H2,1H3,(H2,15,16)
InChIKeyINWRXRFOGREVHT-UHFFFAOYSA-N
XLogP2.50
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 52.50
H-Bond Donors ≤ 51
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-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
CID 110031837
1-cyclopropyl-2-[(2,4-dimethylphenyl)methyl]-1-methylguanidine;hydroiodide
CID 110029929
1-cyclopropyl-1-methyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 110029535
N'-[(2-bromo-5-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111045773
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
CID 110030833
1-cyclopropyl-2-[(3-fluoro-5-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 110031861
1-cyclopropyl-2-[2-(3,5-difluorophenyl)ethyl]-1-methylguanidine;hydroiodide
CID 110030763
2-[(4-chlorophenyl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
CID 110029377
2-[(2-bromo-5-fluorophenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111045740
2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
CID 110031853
1-cyclopropyl-2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-methylguanidine
CID 110031035
1-cyclopropyl-1-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine
CID 110031743

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl]-1-cyclopropyl-1-methylguanidine?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl]-1-cyclopropyl-1-methylguanidine (CID 110029810) is 2-[(2-bromo-5-fluorophenyl)methyl]-1-cyclopropyl-1-methylguanidine.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)methyl]-1-cyclopropyl-1-methylguanidine?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)methyl]-1-cyclopropyl-1-methylguanidine is CN(/C(N)=N/Cc1cc(F)ccc1Br)C1CC1.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)methyl]-1-cyclopropyl-1-methylguanidine?
The InChIKey is INWRXRFOGREVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3/c1-17(10-3-4-10)12(15)16-7-8-6-9(14)2-5-11(8)13/h2,5-6,10H,3-4,7H2,1H3,(H2,15,16).
What are the key properties of 2-[(2-bromo-5-fluorophenyl)methyl]-1-cyclopropyl-1-methylguanidine?
2-[(2-bromo-5-fluorophenyl)methyl]-1-cyclopropyl-1-methylguanidine has a molecular weight of 300.17 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorophenyl)methyl]-1-cyclopropyl-1-methylguanidine is sourced from PubChem (CID 110029810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).