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

C21H25F3N2O2 — CID 126588953

IUPAC1-ethyl-1-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-3-methylurea
SMILESCCc1ccc(OCc2c(N(CC)C(=O)NC)cccc2C(F)(F)F)c(C)c1
InChIInChI=1S/C21H25F3N2O2/c1-5-15-10-11-19(14(3)12-15)28-13-16-17(21(22,23)24)8-7-9-18(16)26(6-2)20(27)25-4/h7-12H,5-6,13H2,1-4H3,(H,25,27)
InChIKeyYLIRIPLYFSQONO-UHFFFAOYSA-N
MW394.44 g/mol
LogP5.32
Rot. Bonds6

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

1-ethyl-1-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-3-methylurea (PubChem CID 126588953) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 1-ethyl-1-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-3-methylurea.

Molecular Properties

Compound Name1-ethyl-1-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-3-methylurea
PubChem CID126588953
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name1-ethyl-1-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-3-methylurea
SMILESCCc1ccc(OCc2c(N(CC)C(=O)NC)cccc2C(F)(F)F)c(C)c1
InChIInChI=1S/C21H25F3N2O2/c1-5-15-10-11-19(14(3)12-15)28-13-16-17(21(22,23)24)8-7-9-18(16)26(6-2)20(27)25-4/h7-12H,5-6,13H2,1-4H3,(H,25,27)
InChIKeyYLIRIPLYFSQONO-UHFFFAOYSA-N
XLogP5.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.44
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

S-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methylcarbamothioate
CID 122649109
1-[2-[(4-ethyl-2-methylphenoxy)methyl]-6-(trifluoromethyl)phenyl]-1-hydroxy-3-methylurea
CID 126587969
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] acetate
CID 122650109
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122649443
methyl N-[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]-N-hydroxycarbamate
CID 126587815
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] N-methyliminocarbamate
CID 122626732
1-[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-1,3-dimethylurea
CID 126588813
N-ethyl-N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl]propanamide
CID 126588765
2-[2-[(4-ethyl-2-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl]-N-methylacetamide
CID 126589009
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] N-methylcarbamate
CID 122649822
2-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-fluorophenyl]-N-methylacetamide
CID 126588249
2-[2-[[2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-(trifluoromethyl)phenyl]-N-methylacetamide
CID 126588257

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-3-methylurea?
The IUPAC name of 1-ethyl-1-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-3-methylurea (CID 126588953) is 1-ethyl-1-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-3-methylurea.
What is the SMILES notation for 1-ethyl-1-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-3-methylurea?
The canonical SMILES for 1-ethyl-1-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-3-methylurea is CCc1ccc(OCc2c(N(CC)C(=O)NC)cccc2C(F)(F)F)c(C)c1.
What is the InChIKey of 1-ethyl-1-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-3-methylurea?
The InChIKey is YLIRIPLYFSQONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O2/c1-5-15-10-11-19(14(3)12-15)28-13-16-17(21(22,23)24)8-7-9-18(16)26(6-2)20(27)25-4/h7-12H,5-6,13H2,1-4H3,(H,25,27).
What are the key properties of 1-ethyl-1-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-3-methylurea?
1-ethyl-1-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-3-methylurea has a molecular weight of 394.44 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-3-methylurea is sourced from PubChem (CID 126588953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).