1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3-[(4-chlorophenyl)methyl]-1-ethylurea

C18H17BrClF3N2O — CID 66607220

IUPAC1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3-[(4-chlorophenyl)methyl]-1-ethylurea
SMILESCCN(Cc1cc(C(F)(F)F)ccc1Br)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H17BrClF3N2O/c1-2-25(17(26)24-10-12-3-6-15(20)7-4-12)11-13-9-14(18(21,22)23)5-8-16(13)19/h3-9H,2,10-11H2,1H3,(H,24,26)
InChIKeyYWFLHUZWUJPMKF-UHFFFAOYSA-N
MW449.70 g/mol
LogP5.85
Rot. Bonds5

About 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3-[(4-chlorophenyl)methyl]-1-ethylurea

1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3-[(4-chlorophenyl)methyl]-1-ethylurea (PubChem CID 66607220) has the molecular formula C18H17BrClF3N2O and a molecular weight of 449.70 g/mol. Its IUPAC name is 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3-[(4-chlorophenyl)methyl]-1-ethylurea.

Molecular Properties

Compound Name1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3-[(4-chlorophenyl)methyl]-1-ethylurea
PubChem CID66607220
Molecular FormulaC18H17BrClF3N2O
Molecular Weight449.70 g/mol
Exact Mass448.02
IUPAC Name1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3-[(4-chlorophenyl)methyl]-1-ethylurea
SMILESCCN(Cc1cc(C(F)(F)F)ccc1Br)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H17BrClF3N2O/c1-2-25(17(26)24-10-12-3-6-15(20)7-4-12)11-13-9-14(18(21,22)23)5-8-16(13)19/h3-9H,2,10-11H2,1H3,(H,24,26)
InChIKeyYWFLHUZWUJPMKF-UHFFFAOYSA-N
XLogP5.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.70
LogP ≤ 55.85
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]-3-[(4-chlorophenyl)methyl]-1-ethylurea?
The IUPAC name of 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3-[(4-chlorophenyl)methyl]-1-ethylurea (CID 66607220) is 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3-[(4-chlorophenyl)methyl]-1-ethylurea.
What is the SMILES notation for 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3-[(4-chlorophenyl)methyl]-1-ethylurea?
The canonical SMILES for 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3-[(4-chlorophenyl)methyl]-1-ethylurea is CCN(Cc1cc(C(F)(F)F)ccc1Br)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3-[(4-chlorophenyl)methyl]-1-ethylurea?
The InChIKey is YWFLHUZWUJPMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClF3N2O/c1-2-25(17(26)24-10-12-3-6-15(20)7-4-12)11-13-9-14(18(21,22)23)5-8-16(13)19/h3-9H,2,10-11H2,1H3,(H,24,26).
What are the key properties of 1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3-[(4-chlorophenyl)methyl]-1-ethylurea?
1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-3-[(4-chlorophenyl)methyl]-1-ethylurea has a molecular weight of 449.70 g/mol, XLogP of 5.85, 5 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]-3-[(4-chlorophenyl)methyl]-1-ethylurea is sourced from PubChem (CID 66607220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).