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

C18H18BrF3N2O — CID 57458801

IUPAC3-benzyl-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea
SMILESCCN(Cc1cc(C(F)(F)F)ccc1Br)C(=O)NCc1ccccc1
InChIInChI=1S/C18H18BrF3N2O/c1-2-24(17(25)23-11-13-6-4-3-5-7-13)12-14-10-15(18(20,21)22)8-9-16(14)19/h3-10H,2,11-12H2,1H3,(H,23,25)
InChIKeyQTTCISAPYQIRLA-UHFFFAOYSA-N
MW415.25 g/mol
LogP5.20
Rot. Bonds5

About 3-benzyl-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea

3-benzyl-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea (PubChem CID 57458801) has the molecular formula C18H18BrF3N2O and a molecular weight of 415.25 g/mol. Its IUPAC name is 3-benzyl-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea.

Molecular Properties

Compound Name3-benzyl-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea
PubChem CID57458801
Molecular FormulaC18H18BrF3N2O
Molecular Weight415.25 g/mol
Exact Mass414.06
IUPAC Name3-benzyl-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea
SMILESCCN(Cc1cc(C(F)(F)F)ccc1Br)C(=O)NCc1ccccc1
InChIInChI=1S/C18H18BrF3N2O/c1-2-24(17(25)23-11-13-6-4-3-5-7-13)12-14-10-15(18(20,21)22)8-9-16(14)19/h3-10H,2,11-12H2,1H3,(H,23,25)
InChIKeyQTTCISAPYQIRLA-UHFFFAOYSA-N
XLogP5.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.25
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea?
The IUPAC name of 3-benzyl-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea (CID 57458801) is 3-benzyl-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea.
What is the SMILES notation for 3-benzyl-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea?
The canonical SMILES for 3-benzyl-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea is CCN(Cc1cc(C(F)(F)F)ccc1Br)C(=O)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea?
The InChIKey is QTTCISAPYQIRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF3N2O/c1-2-24(17(25)23-11-13-6-4-3-5-7-13)12-14-10-15(18(20,21)22)8-9-16(14)19/h3-10H,2,11-12H2,1H3,(H,23,25).
What are the key properties of 3-benzyl-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea?
3-benzyl-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea has a molecular weight of 415.25 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea is sourced from PubChem (CID 57458801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).