1-(4-bromo-3-methylphenyl)-3-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea

C16H11BrClF3N2O3 — CID 2160674

About 1-(4-bromo-3-methylphenyl)-3-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea

1-(4-bromo-3-methylphenyl)-3-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (PubChem CID 2160674) has the molecular formula C16H11BrClF3N2O3 and a molecular weight of 451.63 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.

Molecular Properties

• Compound Name: 1-(4-bromo-3-methylphenyl)-3-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
• PubChem CID: 2160674
• Molecular Formula: C16H11BrClF3N2O3
• Molecular Weight: 451.63 g/mol
• Exact Mass: 449.96
• IUPAC Name: 1-(4-bromo-3-methylphenyl)-3-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
• SMILES: Cc1cc(NC(=O)N[C@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)ccc1Br
• InChI: InChI=1S/C16H11BrClF3N2O3/c1-8-6-10(3-4-11(8)17)22-14(24)23-16(15(19,20)21)25-12-5-2-9(18)7-13(12)26-16/h2-7H,1H3,(H2,22,23,24)/t16-/m1/s1
• InChIKey: GJHRVQBOQJOUJQ-MRXNPFEDSA-N
• XLogP: 5.22
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.63
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?

The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (CID 2160674) is 1-(4-bromo-3-methylphenyl)-3-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.

What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?

The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is Cc1cc(NC(=O)N[C@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)ccc1Br.

What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?

The InChIKey is GJHRVQBOQJOUJQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H11BrClF3N2O3/c1-8-6-10(3-4-11(8)17)22-14(24)23-16(15(19,20)21)25-12-5-2-9(18)7-13(12)26-16/h2-7H,1H3,(H2,22,23,24)/t16-/m1/s1.

What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?

1-(4-bromo-3-methylphenyl)-3-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea has a molecular weight of 451.63 g/mol, XLogP of 5.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-3-methylphenyl)-3-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is sourced from PubChem (CID 2160674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).