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

C21H24ClF3N2O2 — CID 23434358

IUPAC1-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1,3-diethyl-3-methylurea
SMILESCCN(C)C(=O)N(CC)c1cc(C)c(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1C
InChIInChI=1S/C21H24ClF3N2O2/c1-6-26(5)20(28)27(7-2)18-10-14(4)19(11-13(18)3)29-15-8-9-17(22)16(12-15)21(23,24)25/h8-12H,6-7H2,1-5H3
InChIKeyQEPOXHUXTIKVAI-UHFFFAOYSA-N
MW428.88 g/mol
LogP6.67
Rot. Bonds5

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

1-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1,3-diethyl-3-methylurea (PubChem CID 23434358) has the molecular formula C21H24ClF3N2O2 and a molecular weight of 428.88 g/mol. Its IUPAC name is 1-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1,3-diethyl-3-methylurea.

Molecular Properties

Compound Name1-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1,3-diethyl-3-methylurea
PubChem CID23434358
Molecular FormulaC21H24ClF3N2O2
Molecular Weight428.88 g/mol
Exact Mass428.15
IUPAC Name1-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1,3-diethyl-3-methylurea
SMILESCCN(C)C(=O)N(CC)c1cc(C)c(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1C
InChIInChI=1S/C21H24ClF3N2O2/c1-6-26(5)20(28)27(7-2)18-10-14(4)19(11-13(18)3)29-15-8-9-17(22)16(12-15)21(23,24)25/h8-12H,6-7H2,1-5H3
InChIKeyQEPOXHUXTIKVAI-UHFFFAOYSA-N
XLogP6.67
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.88
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1,3-diethyl-3-methylurea?
The IUPAC name of 1-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1,3-diethyl-3-methylurea (CID 23434358) is 1-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1,3-diethyl-3-methylurea.
What is the SMILES notation for 1-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1,3-diethyl-3-methylurea?
The canonical SMILES for 1-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1,3-diethyl-3-methylurea is CCN(C)C(=O)N(CC)c1cc(C)c(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1C.
What is the InChIKey of 1-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1,3-diethyl-3-methylurea?
The InChIKey is QEPOXHUXTIKVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N2O2/c1-6-26(5)20(28)27(7-2)18-10-14(4)19(11-13(18)3)29-15-8-9-17(22)16(12-15)21(23,24)25/h8-12H,6-7H2,1-5H3.
What are the key properties of 1-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1,3-diethyl-3-methylurea?
1-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1,3-diethyl-3-methylurea has a molecular weight of 428.88 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-1,3-diethyl-3-methylurea is sourced from PubChem (CID 23434358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).