2-[(5-bromo-2-fluorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine

C17H19BrFN3O — CID 111064566

IUPAC2-[(5-bromo-2-fluorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCC(C)Oc1ccc(N/C(N)=N/Cc2cc(Br)ccc2F)cc1
InChIInChI=1S/C17H19BrFN3O/c1-11(2)23-15-6-4-14(5-7-15)22-17(20)21-10-12-9-13(18)3-8-16(12)19/h3-9,11H,10H2,1-2H3,(H3,20,21,22)
InChIKeyFVXLEDWYQJUBMP-UHFFFAOYSA-N
MW380.26 g/mol
LogP4.30
Rot. Bonds5

About 2-[(5-bromo-2-fluorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine

2-[(5-bromo-2-fluorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111064566) has the molecular formula C17H19BrFN3O and a molecular weight of 380.26 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
PubChem CID111064566
Molecular FormulaC17H19BrFN3O
Molecular Weight380.26 g/mol
Exact Mass379.07
IUPAC Name2-[(5-bromo-2-fluorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
SMILESCC(C)Oc1ccc(N/C(N)=N/Cc2cc(Br)ccc2F)cc1
InChIInChI=1S/C17H19BrFN3O/c1-11(2)23-15-6-4-14(5-7-15)22-17(20)21-10-12-9-13(18)3-8-16(12)19/h3-9,11H,10H2,1-2H3,(H3,20,21,22)
InChIKeyFVXLEDWYQJUBMP-UHFFFAOYSA-N
XLogP4.30
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-fluorophenyl)methyl]-1-phenylguanidine
CID 62370051
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111805064
2-[2-(2,5-difluorophenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111600854
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111077796
1-amino-2-[(5-bromo-2-fluorophenyl)methyl]guanidine
CID 64866451
2-[(5-bromo-2-fluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111064556
2-[(4,6-dimethyl-3-pyridinyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 122098120
2-[(3-chlorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111024244
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111034506
1-phenyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 110893205
3-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 111094261
2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111089343

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine (CID 111064566) is 2-[(5-bromo-2-fluorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine is CC(C)Oc1ccc(N/C(N)=N/Cc2cc(Br)ccc2F)cc1.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
The InChIKey is FVXLEDWYQJUBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFN3O/c1-11(2)23-15-6-4-14(5-7-15)22-17(20)21-10-12-9-13(18)3-8-16(12)19/h3-9,11H,10H2,1-2H3,(H3,20,21,22).
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine?
2-[(5-bromo-2-fluorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 380.26 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111064566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).