1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea

C14H14F6N2O3 — CID 89221022

IUPAC1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea
SMILESCC1(F)Oc2cccc(NC(=O)NC(C)(C(C)(F)F)C(F)(F)F)c2O1
InChIInChI=1S/C14H14F6N2O3/c1-11(12(2,15)16,14(18,19)20)22-10(23)21-7-5-4-6-8-9(7)25-13(3,17)24-8/h4-6H,1-3H3,(H2,21,22,23)
InChIKeyAZNUPQMTLSUPCO-UHFFFAOYSA-N
MW372.27 g/mol
LogP4.20
Rot. Bonds3

About 1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea

1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea (PubChem CID 89221022) has the molecular formula C14H14F6N2O3 and a molecular weight of 372.27 g/mol. Its IUPAC name is 1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea
PubChem CID89221022
Molecular FormulaC14H14F6N2O3
Molecular Weight372.27 g/mol
Exact Mass372.09
IUPAC Name1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea
SMILESCC1(F)Oc2cccc(NC(=O)NC(C)(C(C)(F)F)C(F)(F)F)c2O1
InChIInChI=1S/C14H14F6N2O3/c1-11(12(2,15)16,14(18,19)20)22-10(23)21-7-5-4-6-8-9(7)25-13(3,17)24-8/h4-6H,1-3H3,(H2,21,22,23)
InChIKeyAZNUPQMTLSUPCO-UHFFFAOYSA-N
XLogP4.20
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea?
The IUPAC name of 1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea (CID 89221022) is 1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea.
What is the SMILES notation for 1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea?
The canonical SMILES for 1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea is CC1(F)Oc2cccc(NC(=O)NC(C)(C(C)(F)F)C(F)(F)F)c2O1.
What is the InChIKey of 1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea?
The InChIKey is AZNUPQMTLSUPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F6N2O3/c1-11(12(2,15)16,14(18,19)20)22-10(23)21-7-5-4-6-8-9(7)25-13(3,17)24-8/h4-6H,1-3H3,(H2,21,22,23).
What are the key properties of 1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea?
1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea has a molecular weight of 372.27 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-2-methyl-1,3-benzodioxol-4-yl)-3-(1,1,1,3,3-pentafluoro-2-methylbutan-2-yl)urea is sourced from PubChem (CID 89221022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).