1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine

C19H21F4N3O — CID 111420569

IUPAC1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCC(O)c1ccc(F)cc1
InChIInChI=1S/C19H21F4N3O/c1-2-24-18(26-12-17(27)14-5-9-16(20)10-6-14)25-11-13-3-7-15(8-4-13)19(21,22)23/h3-10,17,27H,2,11-12H2,1H3,(H2,24,25,26)
InChIKeyLSTOMGMHMFWKGY-UHFFFAOYSA-N
MW383.39 g/mol
LogP3.63
Rot. Bonds6

About 1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine

1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111420569) has the molecular formula C19H21F4N3O and a molecular weight of 383.39 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111420569
Molecular FormulaC19H21F4N3O
Molecular Weight383.39 g/mol
Exact Mass383.16
IUPAC Name1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCC(O)c1ccc(F)cc1
InChIInChI=1S/C19H21F4N3O/c1-2-24-18(26-12-17(27)14-5-9-16(20)10-6-14)25-11-13-3-7-15(8-4-13)19(21,22)23/h3-10,17,27H,2,11-12H2,1H3,(H2,24,25,26)
InChIKeyLSTOMGMHMFWKGY-UHFFFAOYSA-N
XLogP3.63
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 53.63
H-Bond Donors ≤ 53
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-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420924
1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111998239
1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420349
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111757375
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245214
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111998511
1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376996
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111998246
1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268506
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3-phenylpropyl)guanidine
CID 111232291
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 109493181
N-ethyl-2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111421175

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111420569) is 1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCC(O)c1ccc(F)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is LSTOMGMHMFWKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N3O/c1-2-24-18(26-12-17(27)14-5-9-16(20)10-6-14)25-11-13-3-7-15(8-4-13)19(21,22)23/h3-10,17,27H,2,11-12H2,1H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 383.39 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111420569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).