1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine

C17H24BrF3N4 — CID 111293041

IUPAC1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC/N=C(\NCC1CCN(CC(F)(F)F)C1)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C17H24BrF3N4/c1-22-16(24(2)10-13-3-5-15(18)6-4-13)23-9-14-7-8-25(11-14)12-17(19,20)21/h3-6,14H,7-12H2,1-2H3,(H,22,23)
InChIKeyLSCVEVIDWXPCFN-UHFFFAOYSA-N
MW421.31 g/mol
LogP3.34
Rot. Bonds5

About 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine

1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111293041) has the molecular formula C17H24BrF3N4 and a molecular weight of 421.31 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID111293041
Molecular FormulaC17H24BrF3N4
Molecular Weight421.31 g/mol
Exact Mass420.11
IUPAC Name1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC/N=C(\NCC1CCN(CC(F)(F)F)C1)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C17H24BrF3N4/c1-22-16(24(2)10-13-3-5-15(18)6-4-13)23-9-14-7-8-25(11-14)12-17(19,20)21/h3-6,14H,7-12H2,1-2H3,(H,22,23)
InChIKeyLSCVEVIDWXPCFN-UHFFFAOYSA-N
XLogP3.34
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-ethylphenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111283074
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111288101
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111275984
3-[(1-ethylpyrrolidin-3-yl)methyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299723
1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292858
1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299845
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111281720
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111293369
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111292785
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111296608
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine
CID 86777646
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111274930

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 111293041) is 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is C/N=C(\NCC1CCN(CC(F)(F)F)C1)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is LSCVEVIDWXPCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrF3N4/c1-22-16(24(2)10-13-3-5-15(18)6-4-13)23-9-14-7-8-25(11-14)12-17(19,20)21/h3-6,14H,7-12H2,1-2H3,(H,22,23).
What are the key properties of 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 421.31 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111293041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).