1-(3-bromo-5-propan-2-yloxyphenyl)-3-(2,2,2-trifluoroethyl)urea

C12H14BrF3N2O2 — CID 58081472

IUPAC1-(3-bromo-5-propan-2-yloxyphenyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)Oc1cc(Br)cc(NC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C12H14BrF3N2O2/c1-7(2)20-10-4-8(13)3-9(5-10)18-11(19)17-6-12(14,15)16/h3-5,7H,6H2,1-2H3,(H2,17,18,19)
InChIKeyLZQJERIQDIBBLU-UHFFFAOYSA-N
MW355.15 g/mol
LogP3.92
Rot. Bonds4

About 1-(3-bromo-5-propan-2-yloxyphenyl)-3-(2,2,2-trifluoroethyl)urea

1-(3-bromo-5-propan-2-yloxyphenyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 58081472) has the molecular formula C12H14BrF3N2O2 and a molecular weight of 355.15 g/mol. Its IUPAC name is 1-(3-bromo-5-propan-2-yloxyphenyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(3-bromo-5-propan-2-yloxyphenyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID58081472
Molecular FormulaC12H14BrF3N2O2
Molecular Weight355.15 g/mol
Exact Mass354.02
IUPAC Name1-(3-bromo-5-propan-2-yloxyphenyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)Oc1cc(Br)cc(NC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C12H14BrF3N2O2/c1-7(2)20-10-4-8(13)3-9(5-10)18-11(19)17-6-12(14,15)16/h3-5,7H,6H2,1-2H3,(H2,17,18,19)
InChIKeyLZQJERIQDIBBLU-UHFFFAOYSA-N
XLogP3.92
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.15
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-propan-2-yloxyphenyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(3-bromo-5-propan-2-yloxyphenyl)-3-(2,2,2-trifluoroethyl)urea (CID 58081472) is 1-(3-bromo-5-propan-2-yloxyphenyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(3-bromo-5-propan-2-yloxyphenyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(3-bromo-5-propan-2-yloxyphenyl)-3-(2,2,2-trifluoroethyl)urea is CC(C)Oc1cc(Br)cc(NC(=O)NCC(F)(F)F)c1.
What is the InChIKey of 1-(3-bromo-5-propan-2-yloxyphenyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is LZQJERIQDIBBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2O2/c1-7(2)20-10-4-8(13)3-9(5-10)18-11(19)17-6-12(14,15)16/h3-5,7H,6H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(3-bromo-5-propan-2-yloxyphenyl)-3-(2,2,2-trifluoroethyl)urea?
1-(3-bromo-5-propan-2-yloxyphenyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 355.15 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-propan-2-yloxyphenyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 58081472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).