1-(4-ethoxyphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea

C12H12F6N2O2 — CID 2836445

IUPAC1-(4-ethoxyphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea
SMILESCCOc1ccc(NC(=O)NC(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C12H12F6N2O2/c1-2-22-8-5-3-7(4-6-8)19-10(21)20-9(11(13,14)15)12(16,17)18/h3-6,9H,2H2,1H3,(H2,19,20,21)
InChIKeyKJWMJYAYZFLGCZ-UHFFFAOYSA-N
MW330.23 g/mol
LogP3.70
Rot. Bonds4

About 1-(4-ethoxyphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea

1-(4-ethoxyphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea (PubChem CID 2836445) has the molecular formula C12H12F6N2O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea
PubChem CID2836445
Molecular FormulaC12H12F6N2O2
Molecular Weight330.23 g/mol
Exact Mass330.08
IUPAC Name1-(4-ethoxyphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea
SMILESCCOc1ccc(NC(=O)NC(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C12H12F6N2O2/c1-2-22-8-5-3-7(4-6-8)19-10(21)20-9(11(13,14)15)12(16,17)18/h3-6,9H,2H2,1H3,(H2,19,20,21)
InChIKeyKJWMJYAYZFLGCZ-UHFFFAOYSA-N
XLogP3.70
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea (CID 2836445) is 1-(4-ethoxyphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea is CCOc1ccc(NC(=O)NC(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea?
The InChIKey is KJWMJYAYZFLGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6N2O2/c1-2-22-8-5-3-7(4-6-8)19-10(21)20-9(11(13,14)15)12(16,17)18/h3-6,9H,2H2,1H3,(H2,19,20,21).
What are the key properties of 1-(4-ethoxyphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea?
1-(4-ethoxyphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea has a molecular weight of 330.23 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-(1,1,1,3,3,3-hexafluoropropan-2-yl)urea is sourced from PubChem (CID 2836445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).