1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-methylurea

C12H14BrF3N2O — CID 57458797

IUPAC1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-methylurea
SMILESCCN(Cc1cc(C(F)(F)F)ccc1Br)C(=O)NC
InChIInChI=1S/C12H14BrF3N2O/c1-3-18(11(19)17-2)7-8-6-9(12(14,15)16)4-5-10(8)13/h4-6H,3,7H2,1-2H3,(H,17,19)
InChIKeyWZLJJERDTFKQCI-UHFFFAOYSA-N
MW339.16 g/mol
LogP3.63
Rot. Bonds3

About 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-methylurea

1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-methylurea (PubChem CID 57458797) has the molecular formula C12H14BrF3N2O and a molecular weight of 339.16 g/mol. Its IUPAC name is 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-methylurea.

Molecular Properties

Compound Name1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-methylurea
PubChem CID57458797
Molecular FormulaC12H14BrF3N2O
Molecular Weight339.16 g/mol
Exact Mass338.02
IUPAC Name1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-methylurea
SMILESCCN(Cc1cc(C(F)(F)F)ccc1Br)C(=O)NC
InChIInChI=1S/C12H14BrF3N2O/c1-3-18(11(19)17-2)7-8-6-9(12(14,15)16)4-5-10(8)13/h4-6H,3,7H2,1-2H3,(H,17,19)
InChIKeyWZLJJERDTFKQCI-UHFFFAOYSA-N
XLogP3.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 53.63
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-ethyl-3-methylurea?
The IUPAC name of 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-methylurea (CID 57458797) is 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-methylurea.
What is the SMILES notation for 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-methylurea?
The canonical SMILES for 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-methylurea is CCN(Cc1cc(C(F)(F)F)ccc1Br)C(=O)NC.
What is the InChIKey of 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-methylurea?
The InChIKey is WZLJJERDTFKQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2O/c1-3-18(11(19)17-2)7-8-6-9(12(14,15)16)4-5-10(8)13/h4-6H,3,7H2,1-2H3,(H,17,19).
What are the key properties of 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-methylurea?
1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-methylurea has a molecular weight of 339.16 g/mol, XLogP of 3.63, 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-ethyl-3-methylurea is sourced from PubChem (CID 57458797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).