1-butan-2-yl-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine

C15H21F4N3 — CID 110946204

IUPAC1-butan-2-yl-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NC(C)CC
InChIInChI=1S/C15H21F4N3/c1-4-10(3)22-14(20-5-2)21-9-11-6-7-12(16)8-13(11)15(17,18)19/h6-8,10H,4-5,9H2,1-3H3,(H2,20,21,22)
InChIKeyFLHLZPBRTHZWHC-UHFFFAOYSA-N
MW319.35 g/mol
LogP3.70
Rot. Bonds5

About 1-butan-2-yl-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine

1-butan-2-yl-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 110946204) has the molecular formula C15H21F4N3 and a molecular weight of 319.35 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID110946204
Molecular FormulaC15H21F4N3
Molecular Weight319.35 g/mol
Exact Mass319.17
IUPAC Name1-butan-2-yl-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NC(C)CC
InChIInChI=1S/C15H21F4N3/c1-4-10(3)22-14(20-5-2)21-9-11-6-7-12(16)8-13(11)15(17,18)19/h6-8,10H,4-5,9H2,1-3H3,(H2,20,21,22)
InChIKeyFLHLZPBRTHZWHC-UHFFFAOYSA-N
XLogP3.70
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.70
H-Bond Donors ≤ 52
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

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
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-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111889734
1-ethyl-3-(2-ethylsulfonylethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111890110
1-[2-(dimethylamino)-2-methylpropyl]-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111889878
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111889314
propan-2-yl 3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111889332
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110976752
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586045
3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111889596
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111020637

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-butan-2-yl-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine (CID 110946204) is 1-butan-2-yl-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-butan-2-yl-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is FLHLZPBRTHZWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F4N3/c1-4-10(3)22-14(20-5-2)21-9-11-6-7-12(16)8-13(11)15(17,18)19/h6-8,10H,4-5,9H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-butan-2-yl-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine?
1-butan-2-yl-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 319.35 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 110946204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).