1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3,3-trimethylurea

C17H16ClF3N2O2 — CID 58356030

IUPAC1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)c1cc(-c2ccc(Cl)cc2)ccc1OC(F)(F)F
InChIInChI=1S/C17H16ClF3N2O2/c1-22(2)16(24)23(3)14-10-12(11-4-7-13(18)8-5-11)6-9-15(14)25-17(19,20)21/h4-10H,1-3H3
InChIKeyHGQAWGLCQCATSO-UHFFFAOYSA-N
MW372.77 g/mol
LogP5.02
Rot. Bonds3

About 1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3,3-trimethylurea

1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3,3-trimethylurea (PubChem CID 58356030) has the molecular formula C17H16ClF3N2O2 and a molecular weight of 372.77 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3,3-trimethylurea.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3,3-trimethylurea
PubChem CID58356030
Molecular FormulaC17H16ClF3N2O2
Molecular Weight372.77 g/mol
Exact Mass372.09
IUPAC Name1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)c1cc(-c2ccc(Cl)cc2)ccc1OC(F)(F)F
InChIInChI=1S/C17H16ClF3N2O2/c1-22(2)16(24)23(3)14-10-12(11-4-7-13(18)8-5-11)6-9-15(14)25-17(19,20)21/h4-10H,1-3H3
InChIKeyHGQAWGLCQCATSO-UHFFFAOYSA-N
XLogP5.02
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.77
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3,3-trimethylurea?
The IUPAC name of 1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3,3-trimethylurea (CID 58356030) is 1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3,3-trimethylurea.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3,3-trimethylurea?
The canonical SMILES for 1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3,3-trimethylurea is CN(C)C(=O)N(C)c1cc(-c2ccc(Cl)cc2)ccc1OC(F)(F)F.
What is the InChIKey of 1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3,3-trimethylurea?
The InChIKey is HGQAWGLCQCATSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2O2/c1-22(2)16(24)23(3)14-10-12(11-4-7-13(18)8-5-11)6-9-15(14)25-17(19,20)21/h4-10H,1-3H3.
What are the key properties of 1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3,3-trimethylurea?
1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3,3-trimethylurea has a molecular weight of 372.77 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-1,3,3-trimethylurea is sourced from PubChem (CID 58356030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).