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

C17H24BrF3N4 — CID 109473401

IUPAC2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC1CCN(c2cccc(Br)c2)C1)NCCC(F)(F)F
InChIInChI=1S/C17H24BrF3N4/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)
InChIKeyBQXQDIIUUDYDTG-UHFFFAOYSA-N
MW421.31 g/mol
LogP3.78
Rot. Bonds6

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

2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109473401) has the molecular formula C17H24BrF3N4 and a molecular weight of 421.31 g/mol. Its IUPAC name is 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109473401
Molecular FormulaC17H24BrF3N4
Molecular Weight421.31 g/mol
Exact Mass420.11
IUPAC Name2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CC1CCN(c2cccc(Br)c2)C1)NCCC(F)(F)F
InChIInChI=1S/C17H24BrF3N4/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)
InChIKeyBQXQDIIUUDYDTG-UHFFFAOYSA-N
XLogP3.78
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 53.78
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'}

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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?
The IUPAC name of 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109473401) is 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CC1CCN(c2cccc(Br)c2)C1)NCCC(F)(F)F.
What is the InChIKey of 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is BQXQDIIUUDYDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrF3N4/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).
What are the key properties of 2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 421.31 g/mol, XLogP of 3.78, 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 is sourced from PubChem (CID 109473401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).