1-(3-methylphenyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

C17H25F3N4 — CID 111822481

IUPAC1-(3-methylphenyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCc1cccc(N/C(N)=N/CCC2CCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/C17H25F3N4/c1-13-3-2-4-15(11-13)23-16(21)22-8-5-14-6-9-24(10-7-14)12-17(18,19)20/h2-4,11,14H,5-10,12H2,1H3,(H3,21,22,23)
InChIKeyCMLZVPIKCHMRMK-UHFFFAOYSA-N
MW342.41 g/mol
LogP3.39
Rot. Bonds5

About 1-(3-methylphenyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

1-(3-methylphenyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (PubChem CID 111822481) has the molecular formula C17H25F3N4 and a molecular weight of 342.41 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
PubChem CID111822481
Molecular FormulaC17H25F3N4
Molecular Weight342.41 g/mol
Exact Mass342.20
IUPAC Name1-(3-methylphenyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCc1cccc(N/C(N)=N/CCC2CCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/C17H25F3N4/c1-13-3-2-4-15(11-13)23-16(21)22-8-5-14-6-9-24(10-7-14)12-17(18,19)20/h2-4,11,14H,5-10,12H2,1H3,(H3,21,22,23)
InChIKeyCMLZVPIKCHMRMK-UHFFFAOYSA-N
XLogP3.39
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.39
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-(3-methylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111065398
1-(3-methylphenyl)-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111085378
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111822516
2-(3-cyclopentylpropyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111062736
1-(3,5-dimethylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111065411
2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine
CID 111859922
1-(3-methylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111057658
1-(3-methylphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111066442
2-(2-cyclopropylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111814614
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111805753
2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine
CID 119147683
2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
CID 111023654

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The IUPAC name of 1-(3-methylphenyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (CID 111822481) is 1-(3-methylphenyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.
What is the SMILES notation for 1-(3-methylphenyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The canonical SMILES for 1-(3-methylphenyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is Cc1cccc(N/C(N)=N/CCC2CCN(CC(F)(F)F)CC2)c1.
What is the InChIKey of 1-(3-methylphenyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The InChIKey is CMLZVPIKCHMRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4/c1-13-3-2-4-15(11-13)23-16(21)22-8-5-14-6-9-24(10-7-14)12-17(18,19)20/h2-4,11,14H,5-10,12H2,1H3,(H3,21,22,23).
What are the key properties of 1-(3-methylphenyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
1-(3-methylphenyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine has a molecular weight of 342.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is sourced from PubChem (CID 111822481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).