1-[(4-bromo-2-fluorophenyl)methyl]-3-tert-butyl-2-methylguanidine

C13H19BrFN3 — CID 111547191

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-3-tert-butyl-2-methylguanidine
SMILESC/N=C(/NCc1ccc(Br)cc1F)NC(C)(C)C
InChIInChI=1S/C13H19BrFN3/c1-13(2,3)18-12(16-4)17-8-9-5-6-10(14)7-11(9)15/h5-7H,8H2,1-4H3,(H2,16,17,18)
InChIKeySWKGKDGZJAIKLG-UHFFFAOYSA-N
MW316.22 g/mol
LogP3.05
Rot. Bonds2

About 1-[(4-bromo-2-fluorophenyl)methyl]-3-tert-butyl-2-methylguanidine

1-[(4-bromo-2-fluorophenyl)methyl]-3-tert-butyl-2-methylguanidine (PubChem CID 111547191) has the molecular formula C13H19BrFN3 and a molecular weight of 316.22 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-3-tert-butyl-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-3-tert-butyl-2-methylguanidine
PubChem CID111547191
Molecular FormulaC13H19BrFN3
Molecular Weight316.22 g/mol
Exact Mass315.07
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-3-tert-butyl-2-methylguanidine
SMILESC/N=C(/NCc1ccc(Br)cc1F)NC(C)(C)C
InChIInChI=1S/C13H19BrFN3/c1-13(2,3)18-12(16-4)17-8-9-5-6-10(14)7-11(9)15/h5-7H,8H2,1-4H3,(H2,16,17,18)
InChIKeySWKGKDGZJAIKLG-UHFFFAOYSA-N
XLogP3.05
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 53.05
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

1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 111548459
1-[(4-bromo-2-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111547979
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111752989
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111977410
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111977505
3-[(4-bromo-2-fluorophenyl)methylamino]-2,3-dimethylbutan-2-ol
CID 103911918
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111978684
N-tert-butyl-2-[[N-[(4-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111767817
1-tert-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110967053
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide
CID 111978459
1-[(4-bromo-2-fluorophenyl)methyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 111978183
1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 110967046

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3-tert-butyl-2-methylguanidine?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3-tert-butyl-2-methylguanidine (CID 111547191) is 1-[(4-bromo-2-fluorophenyl)methyl]-3-tert-butyl-2-methylguanidine.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-3-tert-butyl-2-methylguanidine?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-3-tert-butyl-2-methylguanidine is C/N=C(/NCc1ccc(Br)cc1F)NC(C)(C)C.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-3-tert-butyl-2-methylguanidine?
The InChIKey is SWKGKDGZJAIKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3/c1-13(2,3)18-12(16-4)17-8-9-5-6-10(14)7-11(9)15/h5-7H,8H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-3-tert-butyl-2-methylguanidine?
1-[(4-bromo-2-fluorophenyl)methyl]-3-tert-butyl-2-methylguanidine has a molecular weight of 316.22 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-3-tert-butyl-2-methylguanidine is sourced from PubChem (CID 111547191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).