1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C17H23F3N4 — CID 111913790

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCC1Cc2ccccc21)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H23F3N4/c1-21-16(22-9-13-8-12-4-2-3-5-15(12)13)23-14-6-7-24(10-14)11-17(18,19)20/h2-5,13-14H,6-11H2,1H3,(H2,21,22,23)
InChIKeyRWCOSCXLAAHOTB-UHFFFAOYSA-N
MW340.39 g/mol
LogP2.13
Rot. Bonds4

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111913790) has the molecular formula C17H23F3N4 and a molecular weight of 340.39 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111913790
Molecular FormulaC17H23F3N4
Molecular Weight340.39 g/mol
Exact Mass340.19
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCC1Cc2ccccc21)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H23F3N4/c1-21-16(22-9-13-8-12-4-2-3-5-15(12)13)23-14-6-7-24(10-14)11-17(18,19)20/h2-5,13-14H,6-11H2,1H3,(H2,21,22,23)
InChIKeyRWCOSCXLAAHOTB-UHFFFAOYSA-N
XLogP2.13
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.13
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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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylguanidine;hydroiodide
CID 110987395
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 60816945
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 110985898
1-[2-(2-ethoxyphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914192
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915489
1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111916041
2-methyl-1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 110968547
1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915868
1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914603
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111913793
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914923
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915311

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111913790) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C/N=C(\NCC1Cc2ccccc21)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is RWCOSCXLAAHOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4/c1-21-16(22-9-13-8-12-4-2-3-5-15(12)13)23-14-6-7-24(10-14)11-17(18,19)20/h2-5,13-14H,6-11H2,1H3,(H2,21,22,23).
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 340.39 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111913790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).