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

C16H22BrF3N4 — CID 109474789

IUPAC1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC1CCN(c2cccc(Br)c2)C1
InChIInChI=1S/C16H22BrF3N4/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)
InChIKeyYUMSRPAEUYMZEK-UHFFFAOYSA-N
MW407.28 g/mol
LogP3.39
Rot. Bonds5

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

1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109474789) has the molecular formula C16H22BrF3N4 and a molecular weight of 407.28 g/mol. Its IUPAC name is 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109474789
Molecular FormulaC16H22BrF3N4
Molecular Weight407.28 g/mol
Exact Mass406.10
IUPAC Name1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC1CCN(c2cccc(Br)c2)C1
InChIInChI=1S/C16H22BrF3N4/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)
InChIKeyYUMSRPAEUYMZEK-UHFFFAOYSA-N
XLogP3.39
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 53.39
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 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109474789) is 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NCC1CCN(c2cccc(Br)c2)C1.
What is the InChIKey of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is YUMSRPAEUYMZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrF3N4/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).
What are the key properties of 1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 407.28 g/mol, XLogP of 3.39, 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 is sourced from PubChem (CID 109474789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).