2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclobutylguanidine

C12H14BrF2N3 — CID 122095501

IUPAC2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclobutylguanidine
SMILESN/C(=N\Cc1c(F)cc(Br)cc1F)NC1CCC1
InChIInChI=1S/C12H14BrF2N3/c13-7-4-10(14)9(11(15)5-7)6-17-12(16)18-8-2-1-3-8/h4-5,8H,1-3,6H2,(H3,16,17,18)
InChIKeyFVMRFFHYPOXGTA-UHFFFAOYSA-N
MW318.17 g/mol
LogP2.68
Rot. Bonds3

About 2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclobutylguanidine

2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclobutylguanidine (PubChem CID 122095501) has the molecular formula C12H14BrF2N3 and a molecular weight of 318.17 g/mol. Its IUPAC name is 2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclobutylguanidine.

Molecular Properties

Compound Name2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclobutylguanidine
PubChem CID122095501
Molecular FormulaC12H14BrF2N3
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Name2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclobutylguanidine
SMILESN/C(=N\Cc1c(F)cc(Br)cc1F)NC1CCC1
InChIInChI=1S/C12H14BrF2N3/c13-7-4-10(14)9(11(15)5-7)6-17-12(16)18-8-2-1-3-8/h4-5,8H,1-3,6H2,(H3,16,17,18)
InChIKeyFVMRFFHYPOXGTA-UHFFFAOYSA-N
XLogP2.68
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 52.68
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-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclopropylguanidine
CID 122081958
1-cyclohexyl-2-[(3,4-difluorophenyl)methyl]guanidine
CID 62369891
2-[(3-bromophenyl)methyl]-1-cyclopentylguanidine
CID 62367888
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-cyclopentylguanidine;hydroiodide
CID 119120172
1-cyclohexyl-2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]guanidine
CID 111714269
2-[(3-bromo-2-chlorophenyl)methyl]-1-cyclobutylguanidine
CID 122099046
2-[(4-chloro-2-iodophenyl)methyl]-1-cyclobutylguanidine
CID 122095651
2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylguanidine
CID 62532592
1-cyclobutyl-2-(cyclohexen-1-ylmethyl)guanidine
CID 122096891
1-cyclohexyl-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804422
1-cyclohexyl-2-[2-(3,5-difluorophenyl)ethyl]guanidine
CID 62615976
1-cyclobutyl-2-[(4-iodo-3-methylphenyl)methyl]guanidine
CID 122095889

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclobutylguanidine?
The IUPAC name of 2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclobutylguanidine (CID 122095501) is 2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclobutylguanidine.
What is the SMILES notation for 2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclobutylguanidine?
The canonical SMILES for 2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclobutylguanidine is N/C(=N\Cc1c(F)cc(Br)cc1F)NC1CCC1.
What is the InChIKey of 2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclobutylguanidine?
The InChIKey is FVMRFFHYPOXGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2N3/c13-7-4-10(14)9(11(15)5-7)6-17-12(16)18-8-2-1-3-8/h4-5,8H,1-3,6H2,(H3,16,17,18).
What are the key properties of 2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclobutylguanidine?
2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclobutylguanidine has a molecular weight of 318.17 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclobutylguanidine is sourced from PubChem (CID 122095501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).