1-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]urea

C10H8F6N2O2 — CID 115712424

IUPAC1-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NOCC(F)(F)F)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H8F6N2O2/c11-9(12,13)5-20-18-8(19)17-7-3-1-6(2-4-7)10(14,15)16/h1-4H,5H2,(H2,17,18,19)
InChIKeySOLHLKHGWOECTC-UHFFFAOYSA-N
MW302.17 g/mol
LogP3.32
Rot. Bonds3

About 1-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]urea

1-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 115712424) has the molecular formula C10H8F6N2O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID115712424
Molecular FormulaC10H8F6N2O2
Molecular Weight302.17 g/mol
Exact Mass302.05
IUPAC Name1-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NOCC(F)(F)F)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H8F6N2O2/c11-9(12,13)5-20-18-8(19)17-7-3-1-6(2-4-7)10(14,15)16/h1-4H,5H2,(H2,17,18,19)
InChIKeySOLHLKHGWOECTC-UHFFFAOYSA-N
XLogP3.32
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]urea (CID 115712424) is 1-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]urea is O=C(NOCC(F)(F)F)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is SOLHLKHGWOECTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F6N2O2/c11-9(12,13)5-20-18-8(19)17-7-3-1-6(2-4-7)10(14,15)16/h1-4H,5H2,(H2,17,18,19).
What are the key properties of 1-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]urea?
1-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 302.17 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 115712424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).