1-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-(2-phenylethyl)urea

C20H22BrF3N2O — CID 175268906

IUPAC1-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-(2-phenylethyl)urea
SMILESCCN(CCc1cc(C(F)(F)F)ccc1Br)C(=O)NCCc1ccccc1
InChIInChI=1S/C20H22BrF3N2O/c1-2-26(19(27)25-12-10-15-6-4-3-5-7-15)13-11-16-14-17(20(22,23)24)8-9-18(16)21/h3-9,14H,2,10-13H2,1H3,(H,25,27)
InChIKeyMIEBQKOSVDLJRR-UHFFFAOYSA-N
MW443.31 g/mol
LogP5.28
Rot. Bonds7

About 1-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-(2-phenylethyl)urea

1-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-(2-phenylethyl)urea (PubChem CID 175268906) has the molecular formula C20H22BrF3N2O and a molecular weight of 443.31 g/mol. Its IUPAC name is 1-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-(2-phenylethyl)urea
PubChem CID175268906
Molecular FormulaC20H22BrF3N2O
Molecular Weight443.31 g/mol
Exact Mass442.09
IUPAC Name1-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-(2-phenylethyl)urea
SMILESCCN(CCc1cc(C(F)(F)F)ccc1Br)C(=O)NCCc1ccccc1
InChIInChI=1S/C20H22BrF3N2O/c1-2-26(19(27)25-12-10-15-6-4-3-5-7-15)13-11-16-14-17(20(22,23)24)8-9-18(16)21/h3-9,14H,2,10-13H2,1H3,(H,25,27)
InChIKeyMIEBQKOSVDLJRR-UHFFFAOYSA-N
XLogP5.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.31
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1,1,3-tris(2-phenylethyl)urea
CID 123287811
1-(2-cyanoethyl)-1-ethyl-3-(2-phenylethyl)urea
CID 47075715
3-[2-(2-bromophenyl)ethyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 49132868
3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid
CID 122037242
N-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 58853713
1-benzyl-1-ethyl-3-[2-(4-methylphenyl)ethyl]urea
CID 108891107
2-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylethanamine
CID 174622825
3-[2-[[ethyl(2-methoxyethyl)carbamoyl]amino]ethyl]benzoic acid
CID 63793879
2-[2-(2-bromophenyl)ethylcarbamoyl-ethylamino]-N-tert-butylacetamide
CID 48964163
1,3-diethyl-1-(4-phenylbutyl)urea
CID 138979891
2-(2-bromophenyl)-N-(2-phenylethyl)acetamide
CID 86025438
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-1-(2-pyridin-4-ylethyl)urea
CID 108902141

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-(2-phenylethyl)urea?
The IUPAC name of 1-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-(2-phenylethyl)urea (CID 175268906) is 1-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-(2-phenylethyl)urea?
The canonical SMILES for 1-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-(2-phenylethyl)urea is CCN(CCc1cc(C(F)(F)F)ccc1Br)C(=O)NCCc1ccccc1.
What is the InChIKey of 1-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-(2-phenylethyl)urea?
The InChIKey is MIEBQKOSVDLJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrF3N2O/c1-2-26(19(27)25-12-10-15-6-4-3-5-7-15)13-11-16-14-17(20(22,23)24)8-9-18(16)21/h3-9,14H,2,10-13H2,1H3,(H,25,27).
What are the key properties of 1-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-(2-phenylethyl)urea?
1-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-(2-phenylethyl)urea has a molecular weight of 443.31 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-(2-phenylethyl)urea is sourced from PubChem (CID 175268906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).