1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine

C12H15BrFN3 — CID 111548459

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCc1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFN3/c1-3-6-16-12(15-2)17-8-9-4-5-10(13)7-11(9)14/h3-5,7H,1,6,8H2,2H3,(H2,15,16,17)
InChIKeyGRXZVAQQZLCIOL-UHFFFAOYSA-N
MW300.18 g/mol
LogP2.44
Rot. Bonds4

About 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine

1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine (PubChem CID 111548459) has the molecular formula C12H15BrFN3 and a molecular weight of 300.18 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
PubChem CID111548459
Molecular FormulaC12H15BrFN3
Molecular Weight300.18 g/mol
Exact Mass299.04
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCc1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFN3/c1-3-6-16-12(15-2)17-8-9-4-5-10(13)7-11(9)14/h3-5,7H,1,6,8H2,2H3,(H2,15,16,17)
InChIKeyGRXZVAQQZLCIOL-UHFFFAOYSA-N
XLogP2.44
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 52.44
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110983285
1-[(4-bromo-2-fluorophenyl)methyl]-3-tert-butyl-2-methylguanidine
CID 111547191
1-[(4-bromo-2-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111547979
1-[(3-bromophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981617
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111977505
1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111548586
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110983164
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111978684
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-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111790732
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981829

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine (CID 111548459) is 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCc1ccc(Br)cc1F.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine?
The InChIKey is GRXZVAQQZLCIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3/c1-3-6-16-12(15-2)17-8-9-4-5-10(13)7-11(9)14/h3-5,7H,1,6,8H2,2H3,(H2,15,16,17).
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine?
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine has a molecular weight of 300.18 g/mol, XLogP of 2.44, 4 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]-2-methyl-3-prop-2-enylguanidine is sourced from PubChem (CID 111548459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).