1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea

C11H12BrF3N2O — CID 67212434

IUPAC1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea
SMILESCCN(Cc1cc(C(F)(F)F)ccc1Br)C(N)=O
InChIInChI=1S/C11H12BrF3N2O/c1-2-17(10(16)18)6-7-5-8(11(13,14)15)3-4-9(7)12/h3-5H,2,6H2,1H3,(H2,16,18)
InChIKeyOPUGTXZIIFUCHP-UHFFFAOYSA-N
MW325.13 g/mol
LogP3.37
Rot. Bonds3

About 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea

1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea (PubChem CID 67212434) has the molecular formula C11H12BrF3N2O and a molecular weight of 325.13 g/mol. Its IUPAC name is 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea.

Molecular Properties

Compound Name1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea
PubChem CID67212434
Molecular FormulaC11H12BrF3N2O
Molecular Weight325.13 g/mol
Exact Mass324.01
IUPAC Name1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea
SMILESCCN(Cc1cc(C(F)(F)F)ccc1Br)C(N)=O
InChIInChI=1S/C11H12BrF3N2O/c1-2-17(10(16)18)6-7-5-8(11(13,14)15)3-4-9(7)12/h3-5H,2,6H2,1H3,(H2,16,18)
InChIKeyOPUGTXZIIFUCHP-UHFFFAOYSA-N
XLogP3.37
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.13
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea?
The IUPAC name of 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea (CID 67212434) is 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea.
What is the SMILES notation for 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea?
The canonical SMILES for 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea is CCN(Cc1cc(C(F)(F)F)ccc1Br)C(N)=O.
What is the InChIKey of 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea?
The InChIKey is OPUGTXZIIFUCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N2O/c1-2-17(10(16)18)6-7-5-8(11(13,14)15)3-4-9(7)12/h3-5H,2,6H2,1H3,(H2,16,18).
What are the key properties of 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea?
1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea has a molecular weight of 325.13 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea is sourced from PubChem (CID 67212434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).