2-[(5-bromo-2-fluorophenyl)methyl]-1-phenylguanidine

C14H13BrFN3 — CID 62370051

IUPAC2-[(5-bromo-2-fluorophenyl)methyl]-1-phenylguanidine
SMILESN/C(=N\Cc1cc(Br)ccc1F)Nc1ccccc1
InChIInChI=1S/C14H13BrFN3/c15-11-6-7-13(16)10(8-11)9-18-14(17)19-12-4-2-1-3-5-12/h1-8H,9H2,(H3,17,18,19)
InChIKeyQVBVCRXIYGIAJP-UHFFFAOYSA-N
MW322.18 g/mol
LogP3.52
Rot. Bonds3

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

2-[(5-bromo-2-fluorophenyl)methyl]-1-phenylguanidine (PubChem CID 62370051) has the molecular formula C14H13BrFN3 and a molecular weight of 322.18 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl]-1-phenylguanidine.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methyl]-1-phenylguanidine
PubChem CID62370051
Molecular FormulaC14H13BrFN3
Molecular Weight322.18 g/mol
Exact Mass321.03
IUPAC Name2-[(5-bromo-2-fluorophenyl)methyl]-1-phenylguanidine
SMILESN/C(=N\Cc1cc(Br)ccc1F)Nc1ccccc1
InChIInChI=1S/C14H13BrFN3/c15-11-6-7-13(16)10(8-11)9-18-14(17)19-12-4-2-1-3-5-12/h1-8H,9H2,(H3,17,18,19)
InChIKeyQVBVCRXIYGIAJP-UHFFFAOYSA-N
XLogP3.52
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 53.52
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-[(5-bromo-2-fluorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111064566
2-[(5-bromo-2-fluorophenyl)methyl]-1-tert-butylguanidine
CID 55064147
2-[(5-bromo-2-fluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111064556
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111077796
2-benzyl-1-phenylguanidine
CID 12910062
2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-phenylguanidine;hydroiodide
CID 111439321
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylguanidine;hydroiodide
CID 110930620
2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-phenylguanidine;hydroiodide
CID 110926291
N-[(5-bromo-2-fluorophenyl)methyl]aniline;hydrochloride
CID 47023745
N'-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboximidamide
CID 75493910
2-[(2,5-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111800959

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-1-phenylguanidine?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-1-phenylguanidine (CID 62370051) is 2-[(5-bromo-2-fluorophenyl)methyl]-1-phenylguanidine.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methyl]-1-phenylguanidine?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl]-1-phenylguanidine is N/C(=N\Cc1cc(Br)ccc1F)Nc1ccccc1.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methyl]-1-phenylguanidine?
The InChIKey is QVBVCRXIYGIAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFN3/c15-11-6-7-13(16)10(8-11)9-18-14(17)19-12-4-2-1-3-5-12/h1-8H,9H2,(H3,17,18,19).
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methyl]-1-phenylguanidine?
2-[(5-bromo-2-fluorophenyl)methyl]-1-phenylguanidine has a molecular weight of 322.18 g/mol, XLogP of 3.52, 3 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-phenylguanidine is sourced from PubChem (CID 62370051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).