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

C12H23F3N4 — CID 51132120

IUPAC1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCC(C)N/C(N)=N/CC1CCN(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)
InChIKeyRWROXPUIWDXNGZ-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.57
Rot. Bonds5

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

1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 51132120) has the molecular formula C12H23F3N4 and a molecular weight of 280.34 g/mol. Its IUPAC name is 1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID51132120
Molecular FormulaC12H23F3N4
Molecular Weight280.34 g/mol
Exact Mass280.19
IUPAC Name1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCC(C)N/C(N)=N/CC1CCN(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)
InChIKeyRWROXPUIWDXNGZ-UHFFFAOYSA-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'}

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Related Compounds

1-[(2S)-butan-2-yl]-2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]guanidine
CID 95143617
1-(3-methylbutyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111065403
1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110912181
1-ethyl-3-propan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111127316
2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111065519
1-ethyl-3-propan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111127315
1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110912489
1-(1-methoxypropan-2-yl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081836
1-(3,5-dimethylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111065411
2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110912183
1-(3-methylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111065398
1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111869826

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 51132120) is 1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is CCC(C)N/C(N)=N/CC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is RWROXPUIWDXNGZ-UHFFFAOYSA-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).
What are the key properties of 1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
1-butan-2-yl-2-[[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-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 51132120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).