1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine

C18H23F7N4 — CID 111890007

IUPAC1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C18H23F7N4/c1-2-26-16(27-8-12-5-6-29(10-12)11-17(20,21)22)28-9-13-3-4-14(19)7-15(13)18(23,24)25/h3-4,7,12H,2,5-6,8-11H2,1H3,(H2,26,27,28)
InChIKeyIAMQXTVBNUFOCU-UHFFFAOYSA-N
MW428.40 g/mol
LogP3.78
Rot. Bonds6

About 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine

1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111890007) has the molecular formula C18H23F7N4 and a molecular weight of 428.40 g/mol. Its IUPAC name is 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID111890007
Molecular FormulaC18H23F7N4
Molecular Weight428.40 g/mol
Exact Mass428.18
IUPAC Name1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C18H23F7N4/c1-2-26-16(27-8-12-5-6-29(10-12)11-17(20,21)22)28-9-13-3-4-14(19)7-15(13)18(23,24)25/h3-4,7,12H,2,5-6,8-11H2,1H3,(H2,26,27,28)
InChIKeyIAMQXTVBNUFOCU-UHFFFAOYSA-N
XLogP3.78
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
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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Related Compounds

2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111938716
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111890268
1-ethyl-2-[(3-methylphenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111900952
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019956
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111661871
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109476300
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111999856
1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111869826
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111603744
1-butan-2-yl-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 110946204
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111889734
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111889314

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 111890007) is 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is CCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is IAMQXTVBNUFOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F7N4/c1-2-26-16(27-8-12-5-6-29(10-12)11-17(20,21)22)28-9-13-3-4-14(19)7-15(13)18(23,24)25/h3-4,7,12H,2,5-6,8-11H2,1H3,(H2,26,27,28).
What are the key properties of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 428.40 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 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111890007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).