1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-propan-2-ylguanidine

C15H22F3N3O2 — CID 111125123

IUPAC1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-propan-2-ylguanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)(F)F)cc1)NC(C)C
InChIInChI=1S/C15H22F3N3O2/c1-4-19-14(21-10(2)3)20-9-13(22)11-5-7-12(8-6-11)23-15(16,17)18/h5-8,10,13,22H,4,9H2,1-3H3,(H2,19,20,21)
InChIKeyVEYJLVMBZPBVLO-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.58
Rot. Bonds6

About 1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-propan-2-ylguanidine

1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-propan-2-ylguanidine (PubChem CID 111125123) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-propan-2-ylguanidine
PubChem CID111125123
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Name1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-propan-2-ylguanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)(F)F)cc1)NC(C)C
InChIInChI=1S/C15H22F3N3O2/c1-4-19-14(21-10(2)3)20-9-13(22)11-5-7-12(8-6-11)23-15(16,17)18/h5-8,10,13,22H,4,9H2,1-3H3,(H2,19,20,21)
InChIKeyVEYJLVMBZPBVLO-UHFFFAOYSA-N
XLogP2.58
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111237399
1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
CID 111366493
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 110998758
1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179113
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111262628
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(5-methylhexan-2-yl)guanidine
CID 111204538
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
CID 109494981
1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111322218
1,3-diethyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 110925746
1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 110937943
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125537
1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111251300

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-propan-2-ylguanidine?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-propan-2-ylguanidine (CID 111125123) is 1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-propan-2-ylguanidine.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-propan-2-ylguanidine?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-propan-2-ylguanidine is CCN/C(=N\CC(O)c1ccc(OC(F)(F)F)cc1)NC(C)C.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-propan-2-ylguanidine?
The InChIKey is VEYJLVMBZPBVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-4-19-14(21-10(2)3)20-9-13(22)11-5-7-12(8-6-11)23-15(16,17)18/h5-8,10,13,22H,4,9H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-propan-2-ylguanidine?
1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-propan-2-ylguanidine has a molecular weight of 333.35 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-propan-2-ylguanidine is sourced from PubChem (CID 111125123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).