1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C13H18BrF3N4S — CID 111915241

IUPAC1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCc1ccc(Br)s1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H18BrF3N4S/c1-18-12(19-6-10-2-3-11(14)22-10)20-9-4-5-21(7-9)8-13(15,16)17/h2-3,9H,4-8H2,1H3,(H2,18,19,20)
InChIKeyPSSUHNKCURGOQR-UHFFFAOYSA-N
MW399.28 g/mol
LogP2.81
Rot. Bonds4

About 1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111915241) has the molecular formula C13H18BrF3N4S and a molecular weight of 399.28 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111915241
Molecular FormulaC13H18BrF3N4S
Molecular Weight399.28 g/mol
Exact Mass398.04
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCc1ccc(Br)s1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H18BrF3N4S/c1-18-12(19-6-10-2-3-11(14)22-10)20-9-4-5-21(7-9)8-13(15,16)17/h2-3,9H,4-8H2,1H3,(H2,18,19,20)
InChIKeyPSSUHNKCURGOQR-UHFFFAOYSA-N
XLogP2.81
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111915241) is 1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C/N=C(\NCc1ccc(Br)s1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is PSSUHNKCURGOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF3N4S/c1-18-12(19-6-10-2-3-11(14)22-10)20-9-4-5-21(7-9)8-13(15,16)17/h2-3,9H,4-8H2,1H3,(H2,18,19,20).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 399.28 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111915241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).