1-(4-decoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea

C24H31F3N2O2 — CID 4115000

IUPAC1-(4-decoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCCCCCCCCOc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H31F3N2O2/c1-2-3-4-5-6-7-8-9-17-31-22-15-13-20(14-16-22)28-23(30)29-21-12-10-11-19(18-21)24(25,26)27/h10-16,18H,2-9,17H2,1H3,(H2,28,29,30)
InChIKeyJTQJGDQENFZYRF-UHFFFAOYSA-N
MW436.52 g/mol
LogP7.87
Rot. Bonds12

About 1-(4-decoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea

1-(4-decoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 4115000) has the molecular formula C24H31F3N2O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-(4-decoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-decoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID4115000
Molecular FormulaC24H31F3N2O2
Molecular Weight436.52 g/mol
Exact Mass436.23
IUPAC Name1-(4-decoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCCCCCCCCOc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H31F3N2O2/c1-2-3-4-5-6-7-8-9-17-31-22-15-13-20(14-16-22)28-23(30)29-21-12-10-11-19(18-21)24(25,26)27/h10-16,18H,2-9,17H2,1H3,(H2,28,29,30)
InChIKeyJTQJGDQENFZYRF-UHFFFAOYSA-N
XLogP7.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 57.87
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-decoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-decoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 4115000) is 1-(4-decoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-decoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-decoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea is CCCCCCCCCCOc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-(4-decoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is JTQJGDQENFZYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N2O2/c1-2-3-4-5-6-7-8-9-17-31-22-15-13-20(14-16-22)28-23(30)29-21-12-10-11-19(18-21)24(25,26)27/h10-16,18H,2-9,17H2,1H3,(H2,28,29,30).
What are the key properties of 1-(4-decoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(4-decoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 436.52 g/mol, XLogP of 7.87, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-decoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4115000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).