2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine

C13H17F4N3 — CID 111044992

IUPAC2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine
SMILESCN(C)C(=NCc1ccc(F)cc1C(F)(F)F)N(C)C
InChIInChI=1S/C13H17F4N3/c1-19(2)12(20(3)4)18-8-9-5-6-10(14)7-11(9)13(15,16)17/h5-7H,8H2,1-4H3
InChIKeyLPIKOFNPXLWXES-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.82
Rot. Bonds2

About 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine

2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine (PubChem CID 111044992) has the molecular formula C13H17F4N3 and a molecular weight of 291.29 g/mol. Its IUPAC name is 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine.

Molecular Properties

Compound Name2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine
PubChem CID111044992
Molecular FormulaC13H17F4N3
Molecular Weight291.29 g/mol
Exact Mass291.14
IUPAC Name2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine
SMILESCN(C)C(=NCc1ccc(F)cc1C(F)(F)F)N(C)C
InChIInChI=1S/C13H17F4N3/c1-19(2)12(20(3)4)18-8-9-5-6-10(14)7-11(9)13(15,16)17/h5-7H,8H2,1-4H3
InChIKeyLPIKOFNPXLWXES-UHFFFAOYSA-N
XLogP2.82
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1,1-diethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111044977
1-tert-butyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111044974
1-[2-(dimethylamino)-2-methylpropyl]-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111889878
2-[[N-butyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365662
2-[[N-butan-2-yl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545082
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111999856
1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-2-one
CID 117115013
1-butan-2-yl-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 110946204
N-ethyl-2-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111889486
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111889336
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111889314
1-ethyl-3-(2-ethylsulfonylethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111890110

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine?
The IUPAC name of 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine (CID 111044992) is 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine.
What is the SMILES notation for 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine?
The canonical SMILES for 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine is CN(C)C(=NCc1ccc(F)cc1C(F)(F)F)N(C)C.
What is the InChIKey of 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine?
The InChIKey is LPIKOFNPXLWXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4N3/c1-19(2)12(20(3)4)18-8-9-5-6-10(14)7-11(9)13(15,16)17/h5-7H,8H2,1-4H3.
What are the key properties of 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine?
2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine has a molecular weight of 291.29 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine is sourced from PubChem (CID 111044992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).