1-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)urea

C19H18F6N2O3 — CID 2192221

IUPAC1-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)urea
SMILESCCN(C(=O)Nc1ccccc1OC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H18F6N2O3/c1-3-27(16(28)26-14-6-4-5-7-15(14)30-2)13-10-8-12(9-11-13)17(29,18(20,21)22)19(23,24)25/h4-11,29H,3H2,1-2H3,(H,26,28)
InChIKeyABJMDEWKYXRIGG-UHFFFAOYSA-N
MW436.35 g/mol
LogP5.07
Rot. Bonds5

About 1-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)urea

1-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)urea (PubChem CID 2192221) has the molecular formula C19H18F6N2O3 and a molecular weight of 436.35 g/mol. Its IUPAC name is 1-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)urea
PubChem CID2192221
Molecular FormulaC19H18F6N2O3
Molecular Weight436.35 g/mol
Exact Mass436.12
IUPAC Name1-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)urea
SMILESCCN(C(=O)Nc1ccccc1OC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H18F6N2O3/c1-3-27(16(28)26-14-6-4-5-7-15(14)30-2)13-10-8-12(9-11-13)17(29,18(20,21)22)19(23,24)25/h4-11,29H,3H2,1-2H3,(H,26,28)
InChIKeyABJMDEWKYXRIGG-UHFFFAOYSA-N
XLogP5.07
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.35
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)urea (CID 2192221) is 1-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)urea is CCN(C(=O)Nc1ccccc1OC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)urea?
The InChIKey is ABJMDEWKYXRIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N2O3/c1-3-27(16(28)26-14-6-4-5-7-15(14)30-2)13-10-8-12(9-11-13)17(29,18(20,21)22)19(23,24)25/h4-11,29H,3H2,1-2H3,(H,26,28).
What are the key properties of 1-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)urea?
1-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)urea has a molecular weight of 436.35 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 2192221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).