1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(trifluoromethyl)phenyl]urea

C21H24BrF3N2O2 — CID 108881922

IUPAC1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)c1ccc(OCCCNC(=O)Nc2ccccc2C(F)(F)F)c(Br)c1
InChIInChI=1S/C21H24BrF3N2O2/c1-20(2,3)14-9-10-18(16(22)13-14)29-12-6-11-26-19(28)27-17-8-5-4-7-15(17)21(23,24)25/h4-5,7-10,13H,6,11-12H2,1-3H3,(H2,26,27,28)
InChIKeyJVCGHMXLBASBTO-UHFFFAOYSA-N
MW473.33 g/mol
LogP6.36
Rot. Bonds6

About 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 108881922) has the molecular formula C21H24BrF3N2O2 and a molecular weight of 473.33 g/mol. Its IUPAC name is 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID108881922
Molecular FormulaC21H24BrF3N2O2
Molecular Weight473.33 g/mol
Exact Mass472.10
IUPAC Name1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)c1ccc(OCCCNC(=O)Nc2ccccc2C(F)(F)F)c(Br)c1
InChIInChI=1S/C21H24BrF3N2O2/c1-20(2,3)14-9-10-18(16(22)13-14)29-12-6-11-26-19(28)27-17-8-5-4-7-15(17)21(23,24)25/h4-5,7-10,13H,6,11-12H2,1-3H3,(H2,26,27,28)
InChIKeyJVCGHMXLBASBTO-UHFFFAOYSA-N
XLogP6.36
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.33
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-ethylphenyl)urea
CID 108882145
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2,3-dichlorophenyl)urea
CID 108881928
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3,5-dimethylphenyl)urea
CID 108882159
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-methoxypropyl)urea
CID 108881958
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-phenylpropyl)urea
CID 108882258
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(2-phenylethyl)urea
CID 108881954
1-(2-amino-4-methylphenyl)-3-[3-(2-bromo-4-tert-butylphenoxy)propyl]urea
CID 108882215
1-[2-(4-tert-butylphenoxy)ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 112972906
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-pyridin-3-ylurea
CID 108882096
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(4-methyl-2-pyridinyl)urea
CID 108882202
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 108882078
4-(2-bromo-4-tert-butylphenoxy)-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide
CID 108934109

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 108881922) is 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(trifluoromethyl)phenyl]urea is CC(C)(C)c1ccc(OCCCNC(=O)Nc2ccccc2C(F)(F)F)c(Br)c1.
What is the InChIKey of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is JVCGHMXLBASBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrF3N2O2/c1-20(2,3)14-9-10-18(16(22)13-14)29-12-6-11-26-19(28)27-17-8-5-4-7-15(17)21(23,24)25/h4-5,7-10,13H,6,11-12H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 473.33 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 108881922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).