2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide

C13H16BrF3IN3 — CID 110031837

IUPAC2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
SMILESCN(/C(N)=N/Cc1ccc(Br)cc1C(F)(F)F)C1CC1.I
InChIInChI=1S/C13H15BrF3N3.HI/c1-20(10-4-5-10)12(18)19-7-8-2-3-9(14)6-11(8)13(15,16)17;/h2-3,6,10H,4-5,7H2,1H3,(H2,18,19);1H
InChIKeyMPFBADWLBJSFOU-UHFFFAOYSA-N
MW478.09 g/mol
LogP3.99
Rot. Bonds3

About 2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide

2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide (PubChem CID 110031837) has the molecular formula C13H16BrF3IN3 and a molecular weight of 478.09 g/mol. Its IUPAC name is 2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
PubChem CID110031837
Molecular FormulaC13H16BrF3IN3
Molecular Weight478.09 g/mol
Exact Mass476.95
IUPAC Name2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
SMILESCN(/C(N)=N/Cc1ccc(Br)cc1C(F)(F)F)C1CC1.I
InChIInChI=1S/C13H15BrF3N3.HI/c1-20(10-4-5-10)12(18)19-7-8-2-3-9(14)6-11(8)13(15,16)17;/h2-3,6,10H,4-5,7H2,1H3,(H2,18,19);1H
InChIKeyMPFBADWLBJSFOU-UHFFFAOYSA-N
XLogP3.99
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.09
LogP ≤ 53.99
H-Bond Donors ≤ 51
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(2-bromo-5-fluorophenyl)methyl]-1-cyclopropyl-1-methylguanidine
CID 110029810
1-cyclopropyl-2-[(2,4-dimethylphenyl)methyl]-1-methylguanidine;hydroiodide
CID 110029929
1,1-diethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111044977
1-cyclopropyl-1-methyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110029707
1-cyclopropyl-2-[[2-(methoxymethyl)phenyl]methyl]-1-methylguanidine;hydroiodide
CID 110029984
1-cyclopropyl-1-methyl-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine
CID 110031743
2-[(4-chlorophenyl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
CID 110029377
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
CID 110030833
1-cyclopropyl-1-methyl-2-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 110029931
2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine
CID 111044992
1-cyclopropyl-1-methyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 110030751
1-cyclopropyl-1-methyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110030335

Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide (CID 110031837) is 2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide is CN(/C(N)=N/Cc1ccc(Br)cc1C(F)(F)F)C1CC1.I.
What is the InChIKey of 2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide?
The InChIKey is MPFBADWLBJSFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3N3.HI/c1-20(10-4-5-10)12(18)19-7-8-2-3-9(14)6-11(8)13(15,16)17;/h2-3,6,10H,4-5,7H2,1H3,(H2,18,19);1H.
What are the key properties of 2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide?
2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide has a molecular weight of 478.09 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 110031837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).