1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C17H22F4N4 — CID 111916041

IUPAC1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(/NC1CCN(CC(F)(F)F)C1)NC1CC1c1ccccc1F
InChIInChI=1S/C17H22F4N4/c1-22-16(23-11-6-7-25(9-11)10-17(19,20)21)24-15-8-13(15)12-4-2-3-5-14(12)18/h2-5,11,13,15H,6-10H2,1H3,(H2,22,23,24)
InChIKeyHOHWAYIUIJXDDM-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.48
Rot. Bonds4

About 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111916041) has the molecular formula C17H22F4N4 and a molecular weight of 358.38 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111916041
Molecular FormulaC17H22F4N4
Molecular Weight358.38 g/mol
Exact Mass358.18
IUPAC Name1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(/NC1CCN(CC(F)(F)F)C1)NC1CC1c1ccccc1F
InChIInChI=1S/C17H22F4N4/c1-22-16(23-11-6-7-25(9-11)10-17(19,20)21)24-15-8-13(15)12-4-2-3-5-14(12)18/h2-5,11,13,15H,6-10H2,1H3,(H2,22,23,24)
InChIKeyHOHWAYIUIJXDDM-UHFFFAOYSA-N
XLogP2.48
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.48
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-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916040
1-(1-benzylpiperidin-4-yl)-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine;hydroiodide
CID 110987187
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 110985898
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
2-ethyl-1-[2-(2-fluorophenyl)cyclopropyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019486
1-cyclohexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 110957530
1-cyclohexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 110957529
2-methyl-1-(pyridin-2-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 110968547
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111196874
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915311
N-benzyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111916094
1-[2-(2-ethoxyphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914192

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111916041) is 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C/N=C(/NC1CCN(CC(F)(F)F)C1)NC1CC1c1ccccc1F.
What is the InChIKey of 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is HOHWAYIUIJXDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F4N4/c1-22-16(23-11-6-7-25(9-11)10-17(19,20)21)24-15-8-13(15)12-4-2-3-5-14(12)18/h2-5,11,13,15H,6-10H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 358.38 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111916041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).