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

C19H21F4N3O — CID 111420349

IUPAC1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCC(O)c1ccccc1F
InChIInChI=1S/C19H21F4N3O/c1-2-24-18(26-12-17(27)15-5-3-4-6-16(15)20)25-11-13-7-9-14(10-8-13)19(21,22)23/h3-10,17,27H,2,11-12H2,1H3,(H2,24,25,26)
InChIKeyBKZIQYLGKNCQOT-UHFFFAOYSA-N
MW383.39 g/mol
LogP3.63
Rot. Bonds6

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

1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111420349) has the molecular formula C19H21F4N3O and a molecular weight of 383.39 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111420349
Molecular FormulaC19H21F4N3O
Molecular Weight383.39 g/mol
Exact Mass383.16
IUPAC Name1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCC(O)c1ccccc1F
InChIInChI=1S/C19H21F4N3O/c1-2-24-18(26-12-17(27)15-5-3-4-6-16(15)20)25-11-13-7-9-14(10-8-13)19(21,22)23/h3-10,17,27H,2,11-12H2,1H3,(H2,24,25,26)
InChIKeyBKZIQYLGKNCQOT-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-(4-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420569
1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257779
1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420924
1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111999457
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111757375
1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111997420
N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111420027
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111986459
1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420779
N-ethyl-2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111421175
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3-phenylpropyl)guanidine
CID 111232291
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111769435

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111420349) is 1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCC(O)c1ccccc1F.
What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is BKZIQYLGKNCQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N3O/c1-2-24-18(26-12-17(27)15-5-3-4-6-16(15)20)25-11-13-7-9-14(10-8-13)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-(2-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-(2-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-(2-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111420349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).