3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1-ethyl-1-methylurea

C19H20ClF3N2O2 — CID 23434367

IUPAC3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)Nc1cc(C)c(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1C
InChIInChI=1S/C19H20ClF3N2O2/c1-5-25(4)18(26)24-16-8-12(3)17(9-11(16)2)27-13-6-7-15(20)14(10-13)19(21,22)23/h6-10H,5H2,1-4H3,(H,24,26)
InChIKeyOBFOHFBWDGIRLD-UHFFFAOYSA-N
MW400.83 g/mol
LogP6.25
Rot. Bonds4

About 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1-ethyl-1-methylurea

3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1-ethyl-1-methylurea (PubChem CID 23434367) has the molecular formula C19H20ClF3N2O2 and a molecular weight of 400.83 g/mol. Its IUPAC name is 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1-ethyl-1-methylurea.

Molecular Properties

Compound Name3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1-ethyl-1-methylurea
PubChem CID23434367
Molecular FormulaC19H20ClF3N2O2
Molecular Weight400.83 g/mol
Exact Mass400.12
IUPAC Name3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)Nc1cc(C)c(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1C
InChIInChI=1S/C19H20ClF3N2O2/c1-5-25(4)18(26)24-16-8-12(3)17(9-11(16)2)27-13-6-7-15(20)14(10-13)19(21,22)23/h6-10H,5H2,1-4H3,(H,24,26)
InChIKeyOBFOHFBWDGIRLD-UHFFFAOYSA-N
XLogP6.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.83
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1-ethyl-1-methylurea?
The IUPAC name of 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1-ethyl-1-methylurea (CID 23434367) is 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1-ethyl-1-methylurea.
What is the SMILES notation for 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1-ethyl-1-methylurea?
The canonical SMILES for 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1-ethyl-1-methylurea is CCN(C)C(=O)Nc1cc(C)c(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1C.
What is the InChIKey of 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1-ethyl-1-methylurea?
The InChIKey is OBFOHFBWDGIRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N2O2/c1-5-25(4)18(26)24-16-8-12(3)17(9-11(16)2)27-13-6-7-15(20)14(10-13)19(21,22)23/h6-10H,5H2,1-4H3,(H,24,26).
What are the key properties of 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1-ethyl-1-methylurea?
3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1-ethyl-1-methylurea has a molecular weight of 400.83 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1-ethyl-1-methylurea is sourced from PubChem (CID 23434367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).