1-[(2,4-dimethylphenoxy)methyl]-3-[2-(trifluoromethyl)phenyl]urea

C17H17F3N2O2 — CID 108870558

IUPAC1-[(2,4-dimethylphenoxy)methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(OCNC(=O)Nc2ccccc2C(F)(F)F)c(C)c1
InChIInChI=1S/C17H17F3N2O2/c1-11-7-8-15(12(2)9-11)24-10-21-16(23)22-14-6-4-3-5-13(14)17(18,19)20/h3-9H,10H2,1-2H3,(H2,21,22,23)
InChIKeyTZBOQMLHAXMZJY-UHFFFAOYSA-N
MW338.33 g/mol
LogP4.48
Rot. Bonds4

About 1-[(2,4-dimethylphenoxy)methyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[(2,4-dimethylphenoxy)methyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 108870558) has the molecular formula C17H17F3N2O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenoxy)methyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2,4-dimethylphenoxy)methyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID108870558
Molecular FormulaC17H17F3N2O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Name1-[(2,4-dimethylphenoxy)methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(OCNC(=O)Nc2ccccc2C(F)(F)F)c(C)c1
InChIInChI=1S/C17H17F3N2O2/c1-11-7-8-15(12(2)9-11)24-10-21-16(23)22-14-6-4-3-5-13(14)17(18,19)20/h3-9H,10H2,1-2H3,(H2,21,22,23)
InChIKeyTZBOQMLHAXMZJY-UHFFFAOYSA-N
XLogP4.48
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[(2,4-dimethylphenoxy)methyl]-3-[2-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid
CID 108870540
1-(4-tert-butylphenyl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870775
1-[(2,4-dimethylphenoxy)methyl]-3-(3,4-dimethylphenyl)urea
CID 108870709
1-[(2,4-dimethylphenoxy)methyl]-3-(5-methyl-2-pyridinyl)urea
CID 108870890
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-phenylurea
CID 108877626
1-(2-methoxy-5-methylphenyl)-3-[(2-methoxyphenoxy)methyl]urea
CID 108892166
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(2-hydroxy-4-methylphenyl)urea
CID 108877751
1-[(2-tert-butyl-4-methylphenoxy)methyl]-3-(4-hydroxy-2-methylphenyl)urea
CID 108877542
S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-6-(trifluoromethyl)phenyl]carbamothioate
CID 129039524
N-[2-(trifluoromethyl)phenyl]-2-(2,4,5-trimethylphenoxy)acetamide
CID 112978103
1-[(2,4-dimethylphenoxy)methyl]-3-(4-ethylphenyl)urea
CID 108870703
1-(2-fluoro-5-methylphenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 46859836

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenoxy)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(2,4-dimethylphenoxy)methyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 108870558) is 1-[(2,4-dimethylphenoxy)methyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(2,4-dimethylphenoxy)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(2,4-dimethylphenoxy)methyl]-3-[2-(trifluoromethyl)phenyl]urea is Cc1ccc(OCNC(=O)Nc2ccccc2C(F)(F)F)c(C)c1.
What is the InChIKey of 1-[(2,4-dimethylphenoxy)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is TZBOQMLHAXMZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O2/c1-11-7-8-15(12(2)9-11)24-10-21-16(23)22-14-6-4-3-5-13(14)17(18,19)20/h3-9H,10H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[(2,4-dimethylphenoxy)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[(2,4-dimethylphenoxy)methyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 338.33 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenoxy)methyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 108870558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).