2-[(5-bromo-2-fluorophenyl)methyl]-1-tert-butylguanidine

C12H17BrFN3 — CID 55064147

IUPAC2-[(5-bromo-2-fluorophenyl)methyl]-1-tert-butylguanidine
SMILESCC(C)(C)N/C(N)=N/Cc1cc(Br)ccc1F
InChIInChI=1S/C12H17BrFN3/c1-12(2,3)17-11(15)16-7-8-6-9(13)4-5-10(8)14/h4-6H,7H2,1-3H3,(H3,15,16,17)
InChIKeyWKBPAMHDDNYODD-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.79
Rot. Bonds2

About 2-[(5-bromo-2-fluorophenyl)methyl]-1-tert-butylguanidine

2-[(5-bromo-2-fluorophenyl)methyl]-1-tert-butylguanidine (PubChem CID 55064147) has the molecular formula C12H17BrFN3 and a molecular weight of 302.19 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl]-1-tert-butylguanidine.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methyl]-1-tert-butylguanidine
PubChem CID55064147
Molecular FormulaC12H17BrFN3
Molecular Weight302.19 g/mol
Exact Mass301.06
IUPAC Name2-[(5-bromo-2-fluorophenyl)methyl]-1-tert-butylguanidine
SMILESCC(C)(C)N/C(N)=N/Cc1cc(Br)ccc1F
InChIInChI=1S/C12H17BrFN3/c1-12(2,3)17-11(15)16-7-8-6-9(13)4-5-10(8)14/h4-6H,7H2,1-3H3,(H3,15,16,17)
InChIKeyWKBPAMHDDNYODD-UHFFFAOYSA-N
XLogP2.79
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.79
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-amino-2-[(5-bromo-2-fluorophenyl)methyl]guanidine
CID 64866451
2-[(4-bromo-2-methylphenyl)methyl]-1-tert-butylguanidine
CID 111808738
2-[(5-bromo-2-fluorophenyl)methyl]-1-phenylguanidine
CID 62370051
2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butylguanidine
CID 111092778
2-[(5-bromo-2-fluorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111064566
2-[(5-bromo-2-fluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111064556
2-[(4-bromothiophen-2-yl)methyl]-1-tert-butylguanidine
CID 63362854
N'-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboximidamide
CID 75493910
1-tert-butyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111044974
2-[(5-bromo-2-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111064562
1-(5-bromo-2-fluorophenyl)-2-ethylguanidine
CID 62381111
N'-[(5-bromo-2-fluorophenyl)methyl]-4-methylpiperidine-1-carboximidamide
CID 110919760

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-1-tert-butylguanidine?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-1-tert-butylguanidine (CID 55064147) is 2-[(5-bromo-2-fluorophenyl)methyl]-1-tert-butylguanidine.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methyl]-1-tert-butylguanidine?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl]-1-tert-butylguanidine is CC(C)(C)N/C(N)=N/Cc1cc(Br)ccc1F.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methyl]-1-tert-butylguanidine?
The InChIKey is WKBPAMHDDNYODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN3/c1-12(2,3)17-11(15)16-7-8-6-9(13)4-5-10(8)14/h4-6H,7H2,1-3H3,(H3,15,16,17).
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methyl]-1-tert-butylguanidine?
2-[(5-bromo-2-fluorophenyl)methyl]-1-tert-butylguanidine has a molecular weight of 302.19 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methyl]-1-tert-butylguanidine is sourced from PubChem (CID 55064147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).