1-[(2S)-butan-2-yl]-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine

C12H23F3N4 — CID 52525237

IUPAC1-[(2S)-butan-2-yl]-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCC[C@H](C)N/C(N)=N/C[C@@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H23F3N4/c1-3-9(2)18-11(16)17-6-10-4-5-19(7-10)8-12(13,14)15/h9-10H,3-8H2,1-2H3,(H3,16,17,18)/t9-,10-/m0/s1
InChIKeyRWROXPUIWDXNGZ-UWVGGRQHSA-N
MW280.34 g/mol
LogP1.57
Rot. Bonds5

About 1-[(2S)-butan-2-yl]-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine

1-[(2S)-butan-2-yl]-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 52525237) has the molecular formula C12H23F3N4 and a molecular weight of 280.34 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID52525237
Molecular FormulaC12H23F3N4
Molecular Weight280.34 g/mol
Exact Mass280.19
IUPAC Name1-[(2S)-butan-2-yl]-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCC[C@H](C)N/C(N)=N/C[C@@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H23F3N4/c1-3-9(2)18-11(16)17-6-10-4-5-19(7-10)8-12(13,14)15/h9-10H,3-8H2,1-2H3,(H3,16,17,18)/t9-,10-/m0/s1
InChIKeyRWROXPUIWDXNGZ-UWVGGRQHSA-N
XLogP1.57
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.57
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'}

Analyze 1-[(2S)-butan-2-yl]-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2,2-difluorocyclopropyl)methyl]-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1H-1,3,5-triazine-2,6-diamine
CID 156220344
4-(2-fluoro-2-methylpropyl)-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-1H-1,3,5-triazine-2,6-diamine
CID 156220350
1-Butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 51132119
1-Butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 51132120
1-[(2R)-butan-2-yl]-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 52525235
1-[(2R)-butan-2-yl]-2-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 52525239
1-[(2S)-butan-2-yl]-2-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 52525241
1-Cyclopropyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 55063075
1-Propan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 55063671
N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 56801272
N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide
CID 56801273
2-Methyl-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 62313815

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1-[(2S)-butan-2-yl]-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 52525237) is 1-[(2S)-butan-2-yl]-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-[(2S)-butan-2-yl]-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is CC[C@H](C)N/C(N)=N/C[C@@H]1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is RWROXPUIWDXNGZ-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H23F3N4/c1-3-9(2)18-11(16)17-6-10-4-5-19(7-10)8-12(13,14)15/h9-10H,3-8H2,1-2H3,(H3,16,17,18)/t9-,10-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
1-[(2S)-butan-2-yl]-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 280.34 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 52525237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).