1-(4-bromo-2,6-dimethylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea

C17H14BrF3N2O3 — CID 2160634

IUPAC1-(4-bromo-2,6-dimethylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESCc1cc(Br)cc(C)c1NC(=O)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C17H14BrF3N2O3/c1-9-7-11(18)8-10(2)14(9)22-15(24)23-17(16(19,20)21)25-12-5-3-4-6-13(12)26-17/h3-8H,1-2H3,(H2,22,23,24)
InChIKeyJMKXBAZTCFLYOT-UHFFFAOYSA-N
MW431.21 g/mol
LogP4.87
Rot. Bonds2

About 1-(4-bromo-2,6-dimethylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea

1-(4-bromo-2,6-dimethylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (PubChem CID 2160634) has the molecular formula C17H14BrF3N2O3 and a molecular weight of 431.21 g/mol. Its IUPAC name is 1-(4-bromo-2,6-dimethylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.

Molecular Properties

Compound Name1-(4-bromo-2,6-dimethylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
PubChem CID2160634
Molecular FormulaC17H14BrF3N2O3
Molecular Weight431.21 g/mol
Exact Mass430.01
IUPAC Name1-(4-bromo-2,6-dimethylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESCc1cc(Br)cc(C)c1NC(=O)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C17H14BrF3N2O3/c1-9-7-11(18)8-10(2)14(9)22-15(24)23-17(16(19,20)21)25-12-5-3-4-6-13(12)26-17/h3-8H,1-2H3,(H2,22,23,24)
InChIKeyJMKXBAZTCFLYOT-UHFFFAOYSA-N
XLogP4.87
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.21
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (CID 2160634) is 1-(4-bromo-2,6-dimethylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.
What is the SMILES notation for 1-(4-bromo-2,6-dimethylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The canonical SMILES for 1-(4-bromo-2,6-dimethylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is Cc1cc(Br)cc(C)c1NC(=O)NC1(C(F)(F)F)Oc2ccccc2O1.
What is the InChIKey of 1-(4-bromo-2,6-dimethylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The InChIKey is JMKXBAZTCFLYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3N2O3/c1-9-7-11(18)8-10(2)14(9)22-15(24)23-17(16(19,20)21)25-12-5-3-4-6-13(12)26-17/h3-8H,1-2H3,(H2,22,23,24).
What are the key properties of 1-(4-bromo-2,6-dimethylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
1-(4-bromo-2,6-dimethylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea has a molecular weight of 431.21 g/mol, XLogP of 4.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-dimethylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is sourced from PubChem (CID 2160634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).