1-(1,3-benzodioxol-5-ylmethyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea

C14H14F6N2O3 — CID 1243155

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
SMILESCCC(NC(=O)NCc1ccc2c(c1)OCO2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H14F6N2O3/c1-2-12(13(15,16)17,14(18,19)20)22-11(23)21-6-8-3-4-9-10(5-8)25-7-24-9/h3-5H,2,6-7H2,1H3,(H2,21,22,23)
InChIKeyLGKPSRDAHGKHFP-UHFFFAOYSA-N
MW372.27 g/mol
LogP3.49
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea (PubChem CID 1243155) has the molecular formula C14H14F6N2O3 and a molecular weight of 372.27 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
PubChem CID1243155
Molecular FormulaC14H14F6N2O3
Molecular Weight372.27 g/mol
Exact Mass372.09
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
SMILESCCC(NC(=O)NCc1ccc2c(c1)OCO2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H14F6N2O3/c1-2-12(13(15,16)17,14(18,19)20)22-11(23)21-6-8-3-4-9-10(5-8)25-7-24-9/h3-5H,2,6-7H2,1H3,(H2,21,22,23)
InChIKeyLGKPSRDAHGKHFP-UHFFFAOYSA-N
XLogP3.49
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea (CID 1243155) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea is CCC(NC(=O)NCc1ccc2c(c1)OCO2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
The InChIKey is LGKPSRDAHGKHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F6N2O3/c1-2-12(13(15,16)17,14(18,19)20)22-11(23)21-6-8-3-4-9-10(5-8)25-7-24-9/h3-5H,2,6-7H2,1H3,(H2,21,22,23).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea has a molecular weight of 372.27 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea is sourced from PubChem (CID 1243155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).