1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C15H22F3N3 — CID 111152142

IUPAC1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCCCN/C(=N/Cc1cccc(C(F)(F)F)c1)NCC
InChIInChI=1S/C15H22F3N3/c1-3-5-9-20-14(19-4-2)21-11-12-7-6-8-13(10-12)15(16,17)18/h6-8,10H,3-5,9,11H2,1-2H3,(H2,19,20,21)
InChIKeyMRBBWGZCSBMMJU-UHFFFAOYSA-N
MW301.36 g/mol
LogP3.56
Rot. Bonds6

About 1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine

1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111152142) has the molecular formula C15H22F3N3 and a molecular weight of 301.36 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111152142
Molecular FormulaC15H22F3N3
Molecular Weight301.36 g/mol
Exact Mass301.18
IUPAC Name1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCCCN/C(=N/Cc1cccc(C(F)(F)F)c1)NCC
InChIInChI=1S/C15H22F3N3/c1-3-5-9-20-14(19-4-2)21-11-12-7-6-8-13(10-12)15(16,17)18/h6-8,10H,3-5,9,11H2,1-2H3,(H2,19,20,21)
InChIKeyMRBBWGZCSBMMJU-UHFFFAOYSA-N
XLogP3.56
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(3-methylsulfanylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111770132
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267350
N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111268302
1-ethyl-3-(3-pyrazol-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268369
N-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111267166
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267803
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111573883
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268106
3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111268011
N-ethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111267445
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268481
1-(cyclopropylmethyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267493

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111152142) is 1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is CCCCN/C(=N/Cc1cccc(C(F)(F)F)c1)NCC.
What is the InChIKey of 1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is MRBBWGZCSBMMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3/c1-3-5-9-20-14(19-4-2)21-11-12-7-6-8-13(10-12)15(16,17)18/h6-8,10H,3-5,9,11H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 301.36 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111152142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).