1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C17H25F3N4 — CID 111289505

IUPAC1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(/NC1CCN(CC(F)(F)F)C1)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C17H25F3N4/c1-13-4-6-14(7-5-13)10-23(3)16(21-2)22-15-8-9-24(11-15)12-17(18,19)20/h4-7,15H,8-12H2,1-3H3,(H,21,22)
InChIKeyHSYRZCMWKOLMQT-UHFFFAOYSA-N
MW342.41 g/mol
LogP2.64
Rot. Bonds4

About 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111289505) has the molecular formula C17H25F3N4 and a molecular weight of 342.41 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111289505
Molecular FormulaC17H25F3N4
Molecular Weight342.41 g/mol
Exact Mass342.20
IUPAC Name1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(/NC1CCN(CC(F)(F)F)C1)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C17H25F3N4/c1-13-4-6-14(7-5-13)10-23(3)16(21-2)22-15-8-9-24(11-15)12-17(18,19)20/h4-7,15H,8-12H2,1-3H3,(H,21,22)
InChIKeyHSYRZCMWKOLMQT-UHFFFAOYSA-N
XLogP2.64
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
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-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111293966
1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111299253
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111287184
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111282083
2-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111299254
1-butyl-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111158542
1-[(4-methoxyphenyl)methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 49134865
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111293041
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111283074
N-benzyl-N-methyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111915252
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111288101
1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915868

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111289505) is 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C/N=C(/NC1CCN(CC(F)(F)F)C1)N(C)Cc1ccc(C)cc1.
What is the InChIKey of 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is HSYRZCMWKOLMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4/c1-13-4-6-14(7-5-13)10-23(3)16(21-2)22-15-8-9-24(11-15)12-17(18,19)20/h4-7,15H,8-12H2,1-3H3,(H,21,22).
What are the key properties of 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 342.41 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111289505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).