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

C16H11BrClF3N2O3 — CID 2160674

IUPAC1-(4-bromo-3-methylphenyl)-3-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESCc1cc(NC(=O)N[C@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)ccc1Br
InChIInChI=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
InChIKeyGJHRVQBOQJOUJQ-MRXNPFEDSA-N
MW451.63 g/mol
LogP5.22
Rot. Bonds2

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 Name1-(4-bromo-3-methylphenyl)-3-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
PubChem CID2160674
Molecular FormulaC16H11BrClF3N2O3
Molecular Weight451.63 g/mol
Exact Mass449.96
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESCc1cc(NC(=O)N[C@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)ccc1Br
InChIInChI=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
InChIKeyGJHRVQBOQJOUJQ-MRXNPFEDSA-N
XLogP5.22
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.63
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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).