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

C15H21F3N4 — CID 111065398

IUPAC1-(3-methylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCc1cccc(N/C(N)=N/CC2CCN(CC(F)(F)F)C2)c1
InChIInChI=1S/C15H21F3N4/c1-11-3-2-4-13(7-11)21-14(19)20-8-12-5-6-22(9-12)10-15(16,17)18/h2-4,7,12H,5-6,8-10H2,1H3,(H3,19,20,21)
InChIKeyCOHCNHWOVVFSPJ-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.61
Rot. Bonds4

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

1-(3-methylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111065398) has the molecular formula C15H21F3N4 and a molecular weight of 314.36 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID111065398
Molecular FormulaC15H21F3N4
Molecular Weight314.36 g/mol
Exact Mass314.17
IUPAC Name1-(3-methylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCc1cccc(N/C(N)=N/CC2CCN(CC(F)(F)F)C2)c1
InChIInChI=1S/C15H21F3N4/c1-11-3-2-4-13(7-11)21-14(19)20-8-12-5-6-22(9-12)10-15(16,17)18/h2-4,7,12H,5-6,8-10H2,1H3,(H3,19,20,21)
InChIKeyCOHCNHWOVVFSPJ-UHFFFAOYSA-N
XLogP2.61
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.61
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-(3-methylphenyl)-2-[[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

1-(3,5-dimethylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111065411
1-(3-methylphenyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111822481
2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine
CID 111859922
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111805753
2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111065554
2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine
CID 119147683
1-(3-methylphenyl)-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111085378
2-[(1-methylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111065361
1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 51132120
1-(3-phenoxyphenyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111599573
1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110912181
1-(3-methoxyphenyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111086827

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1-(3-methylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 111065398) is 1-(3-methylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-(3-methylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-(3-methylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is Cc1cccc(N/C(N)=N/CC2CCN(CC(F)(F)F)C2)c1.
What is the InChIKey of 1-(3-methylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is COHCNHWOVVFSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4/c1-11-3-2-4-13(7-11)21-14(19)20-8-12-5-6-22(9-12)10-15(16,17)18/h2-4,7,12H,5-6,8-10H2,1H3,(H3,19,20,21).
What are the key properties of 1-(3-methylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
1-(3-methylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 314.36 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111065398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).