1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C16H23BrF3IN4 — CID 109474788

IUPAC1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC1CCN(c2cccc(Br)c2)C1.I
InChIInChI=1S/C16H22BrF3N4.HI/c1-21-15(22-7-6-16(18,19)20)23-10-12-5-8-24(11-12)14-4-2-3-13(17)9-14;/h2-4,9,12H,5-8,10-11H2,1H3,(H2,21,22,23);1H
InChIKeyTWLPTAFPOSJALM-UHFFFAOYSA-N
MW535.19 g/mol
LogP4.01
Rot. Bonds5

About 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474788) has the molecular formula C16H23BrF3IN4 and a molecular weight of 535.19 g/mol. Its IUPAC name is 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474788
Molecular FormulaC16H23BrF3IN4
Molecular Weight535.19 g/mol
Exact Mass534.01
IUPAC Name1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC1CCN(c2cccc(Br)c2)C1.I
InChIInChI=1S/C16H22BrF3N4.HI/c1-21-15(22-7-6-16(18,19)20)23-10-12-5-8-24(11-12)14-4-2-3-13(17)9-14;/h2-4,9,12H,5-8,10-11H2,1H3,(H2,21,22,23);1H
InChIKeyTWLPTAFPOSJALM-UHFFFAOYSA-N
XLogP4.01
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.19
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474788) is 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NCC1CCN(c2cccc(Br)c2)C1.I.
What is the InChIKey of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is TWLPTAFPOSJALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrF3N4.HI/c1-21-15(22-7-6-16(18,19)20)23-10-12-5-8-24(11-12)14-4-2-3-13(17)9-14;/h2-4,9,12H,5-8,10-11H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 535.19 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).