2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(3-methylphenyl)guanidine

C17H18F3N3O2 — CID 111091127

IUPAC2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/CC(O)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C17H18F3N3O2/c1-11-3-2-4-13(9-11)23-16(21)22-10-15(24)12-5-7-14(8-6-12)25-17(18,19)20/h2-9,15,24H,10H2,1H3,(H3,21,22,23)
InChIKeyBRVVOFTXIPDLNW-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.35
Rot. Bonds5

About 2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(3-methylphenyl)guanidine

2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(3-methylphenyl)guanidine (PubChem CID 111091127) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(3-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(3-methylphenyl)guanidine
PubChem CID111091127
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/CC(O)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C17H18F3N3O2/c1-11-3-2-4-13(9-11)23-16(21)22-10-15(24)12-5-7-14(8-6-12)25-17(18,19)20/h2-9,15,24H,10H2,1H3,(H3,21,22,23)
InChIKeyBRVVOFTXIPDLNW-UHFFFAOYSA-N
XLogP3.35
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.35
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

2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111091128
2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111046277
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-1-(3-methylphenyl)guanidine
CID 111082519
2-[2-(furan-2-yl)-2-hydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111058228
2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(4-methoxyphenyl)guanidine
CID 111067384
2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111058141
2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110926143
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111056519
1-(3-methylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111057658
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111027305
2-(2-hydroxy-3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111099807

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(3-methylphenyl)guanidine?
The IUPAC name of 2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(3-methylphenyl)guanidine (CID 111091127) is 2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(3-methylphenyl)guanidine.
What is the SMILES notation for 2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(3-methylphenyl)guanidine?
The canonical SMILES for 2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(3-methylphenyl)guanidine is Cc1cccc(N/C(N)=N/CC(O)c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(3-methylphenyl)guanidine?
The InChIKey is BRVVOFTXIPDLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-11-3-2-4-13(9-11)23-16(21)22-10-15(24)12-5-7-14(8-6-12)25-17(18,19)20/h2-9,15,24H,10H2,1H3,(H3,21,22,23).
What are the key properties of 2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(3-methylphenyl)guanidine?
2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(3-methylphenyl)guanidine has a molecular weight of 353.34 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(3-methylphenyl)guanidine is sourced from PubChem (CID 111091127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).