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

C17H25BrF3IN4 — CID 109473400

IUPAC2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2cccc(Br)c2)C1)NCCC(F)(F)F.I
InChIInChI=1S/C17H24BrF3N4.HI/c1-2-22-16(23-8-7-17(19,20)21)24-11-13-6-9-25(12-13)15-5-3-4-14(18)10-15;/h3-5,10,13H,2,6-9,11-12H2,1H3,(H2,22,23,24);1H
InChIKeyCYEHYJXNZFVSDD-UHFFFAOYSA-N
MW549.22 g/mol
LogP4.40
Rot. Bonds6

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

2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109473400) has the molecular formula C17H25BrF3IN4 and a molecular weight of 549.22 g/mol. Its IUPAC name is 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109473400
Molecular FormulaC17H25BrF3IN4
Molecular Weight549.22 g/mol
Exact Mass548.03
IUPAC Name2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2cccc(Br)c2)C1)NCCC(F)(F)F.I
InChIInChI=1S/C17H24BrF3N4.HI/c1-2-22-16(23-8-7-17(19,20)21)24-11-13-6-9-25(12-13)15-5-3-4-14(18)10-15;/h3-5,10,13H,2,6-9,11-12H2,1H3,(H2,22,23,24);1H
InChIKeyCYEHYJXNZFVSDD-UHFFFAOYSA-N
XLogP4.40
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.22
LogP ≤ 54.40
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 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109473400) is 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC1CCN(c2cccc(Br)c2)C1)NCCC(F)(F)F.I.
What is the InChIKey of 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is CYEHYJXNZFVSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrF3N4.HI/c1-2-22-16(23-8-7-17(19,20)21)24-11-13-6-9-25(12-13)15-5-3-4-14(18)10-15;/h3-5,10,13H,2,6-9,11-12H2,1H3,(H2,22,23,24);1H.
What are the key properties of 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 549.22 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109473400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).