1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-(trifluoromethyl)phenyl]-1-hydroxy-3-methylurea

C19H21F3N2O3 — CID 126587969

IUPAC1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-(trifluoromethyl)phenyl]-1-hydroxy-3-methylurea
SMILESCCc1ccc(OCc2cccc(C(F)(F)F)c2N(O)C(=O)NC)c(C)c1
InChIInChI=1S/C19H21F3N2O3/c1-4-13-8-9-16(12(2)10-13)27-11-14-6-5-7-15(19(20,21)22)17(14)24(26)18(25)23-3/h5-10,26H,4,11H2,1-3H3,(H,23,25)
InChIKeyVGXOIJIATTVTJH-UHFFFAOYSA-N
MW382.38 g/mol
LogP4.69
Rot. Bonds5

About 1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-(trifluoromethyl)phenyl]-1-hydroxy-3-methylurea

1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-(trifluoromethyl)phenyl]-1-hydroxy-3-methylurea (PubChem CID 126587969) has the molecular formula C19H21F3N2O3 and a molecular weight of 382.38 g/mol. Its IUPAC name is 1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-(trifluoromethyl)phenyl]-1-hydroxy-3-methylurea.

Molecular Properties

Compound Name1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-(trifluoromethyl)phenyl]-1-hydroxy-3-methylurea
PubChem CID126587969
Molecular FormulaC19H21F3N2O3
Molecular Weight382.38 g/mol
Exact Mass382.15
IUPAC Name1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-(trifluoromethyl)phenyl]-1-hydroxy-3-methylurea
SMILESCCc1ccc(OCc2cccc(C(F)(F)F)c2N(O)C(=O)NC)c(C)c1
InChIInChI=1S/C19H21F3N2O3/c1-4-13-8-9-16(12(2)10-13)27-11-14-6-5-7-15(19(20,21)22)17(14)24(26)18(25)23-3/h5-10,26H,4,11H2,1-3H3,(H,23,25)
InChIKeyVGXOIJIATTVTJH-UHFFFAOYSA-N
XLogP4.69
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-propan-2-ylphenyl]-1-hydroxy-3-methylurea
CID 126587966
1-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea
CID 126515595
1-ethyl-1-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-3-methylurea
CID 126588953
S-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamothioate
CID 122649109
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-(trifluoromethyl)phenyl]carbamothioate
CID 126515839
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] acetate
CID 122650109
1-[2-[(4-ethyl-2-methylphenoxy)methyl]-5-(trifluoromethyl)phenyl]-3-methylurea
CID 126588608
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122649443
N-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxypropanamide
CID 126589180
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methyliminocarbamate
CID 122626732
S-[3-ethyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122626847
2-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]-N-methylacetamide
CID 126588249

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-(trifluoromethyl)phenyl]-1-hydroxy-3-methylurea?
The IUPAC name of 1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-(trifluoromethyl)phenyl]-1-hydroxy-3-methylurea (CID 126587969) is 1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-(trifluoromethyl)phenyl]-1-hydroxy-3-methylurea.
What is the SMILES notation for 1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-(trifluoromethyl)phenyl]-1-hydroxy-3-methylurea?
The canonical SMILES for 1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-(trifluoromethyl)phenyl]-1-hydroxy-3-methylurea is CCc1ccc(OCc2cccc(C(F)(F)F)c2N(O)C(=O)NC)c(C)c1.
What is the InChIKey of 1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-(trifluoromethyl)phenyl]-1-hydroxy-3-methylurea?
The InChIKey is VGXOIJIATTVTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O3/c1-4-13-8-9-16(12(2)10-13)27-11-14-6-5-7-15(19(20,21)22)17(14)24(26)18(25)23-3/h5-10,26H,4,11H2,1-3H3,(H,23,25).
What are the key properties of 1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-(trifluoromethyl)phenyl]-1-hydroxy-3-methylurea?
1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-(trifluoromethyl)phenyl]-1-hydroxy-3-methylurea has a molecular weight of 382.38 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-(trifluoromethyl)phenyl]-1-hydroxy-3-methylurea is sourced from PubChem (CID 126587969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).