1-(3,5-dimethylphenyl)-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine

C19H22F3N3O2 — CID 111082673

IUPAC1-(3,5-dimethylphenyl)-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CC(O)COc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C19H22F3N3O2/c1-12-7-13(2)9-15(8-12)25-18(23)24-10-16(26)11-27-17-5-3-14(4-6-17)19(20,21)22/h3-9,16,26H,10-11H2,1-2H3,(H3,23,24,25)
InChIKeyWPTQRDCGDATTNK-UHFFFAOYSA-N
MW381.40 g/mol
LogP3.49
Rot. Bonds6

About 1-(3,5-dimethylphenyl)-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine

1-(3,5-dimethylphenyl)-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine (PubChem CID 111082673) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine
PubChem CID111082673
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Name1-(3,5-dimethylphenyl)-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CC(O)COc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C19H22F3N3O2/c1-12-7-13(2)9-15(8-12)25-18(23)24-10-16(26)11-27-17-5-3-14(4-6-17)19(20,21)22/h3-9,16,26H,10-11H2,1-2H3,(H3,23,24,25)
InChIKeyWPTQRDCGDATTNK-UHFFFAOYSA-N
XLogP3.49
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.49
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-3-[4-(trifluoromethyl)phenoxy]propyl]-1-phenylguanidine
CID 110926746
2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(3-methoxyphenyl)guanidine
CID 111082657
2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-1-(3-methylphenyl)guanidine
CID 111082519
2-[2-hydroxy-3-(4-iodophenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111097334
1-(3,4-dimethoxyphenyl)-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine
CID 111082553
1-(3,5-dimethylphenyl)-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111823168
1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
CID 111082621
1-(4-methylphenyl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111073048
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111082503
1-(3,4-dimethylphenyl)-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine
CID 111082467
2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]guanidine
CID 62378704
1-(4-ethylphenyl)-2-[2-hydroxy-3-(4-iodophenoxy)propyl]guanidine;hydroiodide
CID 111097338

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine (CID 111082673) is 1-(3,5-dimethylphenyl)-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine is Cc1cc(C)cc(N/C(N)=N/CC(O)COc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine?
The InChIKey is WPTQRDCGDATTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2/c1-12-7-13(2)9-15(8-12)25-18(23)24-10-16(26)11-27-17-5-3-14(4-6-17)19(20,21)22/h3-9,16,26H,10-11H2,1-2H3,(H3,23,24,25).
What are the key properties of 1-(3,5-dimethylphenyl)-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine?
1-(3,5-dimethylphenyl)-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine has a molecular weight of 381.40 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine is sourced from PubChem (CID 111082673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).