2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine

C17H18BrF2N3O3 — CID 111095426

IUPAC2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2cc(Br)ccc2OC(F)F)cc1OC
InChIInChI=1S/C17H18BrF2N3O3/c1-24-14-6-4-12(8-15(14)25-2)23-17(21)22-9-10-7-11(18)3-5-13(10)26-16(19)20/h3-8,16H,9H2,1-2H3,(H3,21,22,23)
InChIKeyKZXVMJMPMWBSTI-UHFFFAOYSA-N
MW430.25 g/mol
LogP3.99
Rot. Bonds7

About 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine

2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine (PubChem CID 111095426) has the molecular formula C17H18BrF2N3O3 and a molecular weight of 430.25 g/mol. Its IUPAC name is 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine
PubChem CID111095426
Molecular FormulaC17H18BrF2N3O3
Molecular Weight430.25 g/mol
Exact Mass429.05
IUPAC Name2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2cc(Br)ccc2OC(F)F)cc1OC
InChIInChI=1S/C17H18BrF2N3O3/c1-24-14-6-4-12(8-15(14)25-2)23-17(21)22-9-10-7-11(18)3-5-13(10)26-16(19)20/h3-8,16H,9H2,1-2H3,(H3,21,22,23)
InChIKeyKZXVMJMPMWBSTI-UHFFFAOYSA-N
XLogP3.99
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.25
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111092798
2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethylphenyl)guanidine
CID 111092792
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111095412
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111095411
2-[(2-bromophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111045422
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111095445
2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butylguanidine
CID 111092778
2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111757672
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111758072
1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111051787
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111095427
2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine
CID 111819740

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine?
The IUPAC name of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine (CID 111095426) is 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine.
What is the SMILES notation for 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine?
The canonical SMILES for 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine is COc1ccc(N/C(N)=N/Cc2cc(Br)ccc2OC(F)F)cc1OC.
What is the InChIKey of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine?
The InChIKey is KZXVMJMPMWBSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2N3O3/c1-24-14-6-4-12(8-15(14)25-2)23-17(21)22-9-10-7-11(18)3-5-13(10)26-16(19)20/h3-8,16H,9H2,1-2H3,(H3,21,22,23).
What are the key properties of 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine?
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine has a molecular weight of 430.25 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine is sourced from PubChem (CID 111095426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).