2-(1,3-benzodioxol-5-yl)ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate

C13H11F6NO4 — CID 175148199

IUPAC2-(1,3-benzodioxol-5-yl)ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
SMILESO=C(NC(C(F)(F)F)C(F)(F)F)OCCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H11F6NO4/c14-12(15,16)10(13(17,18)19)20-11(21)22-4-3-7-1-2-8-9(5-7)24-6-23-8/h1-2,5,10H,3-4,6H2,(H,20,21)
InChIKeyIOIIVHIFGKYQHA-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.18
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate

2-(1,3-benzodioxol-5-yl)ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate (PubChem CID 175148199) has the molecular formula C13H11F6NO4 and a molecular weight of 359.22 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
PubChem CID175148199
Molecular FormulaC13H11F6NO4
Molecular Weight359.22 g/mol
Exact Mass359.06
IUPAC Name2-(1,3-benzodioxol-5-yl)ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
SMILESO=C(NC(C(F)(F)F)C(F)(F)F)OCCc1ccc2c(c1)OCO2
InChIInChI=1S/C13H11F6NO4/c14-12(15,16)10(13(17,18)19)20-11(21)22-4-3-7-1-2-8-9(5-7)24-6-23-8/h1-2,5,10H,3-4,6H2,(H,20,21)
InChIKeyIOIIVHIFGKYQHA-UHFFFAOYSA-N
XLogP3.18
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate (CID 175148199) is 2-(1,3-benzodioxol-5-yl)ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate is O=C(NC(C(F)(F)F)C(F)(F)F)OCCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
The InChIKey is IOIIVHIFGKYQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6NO4/c14-12(15,16)10(13(17,18)19)20-11(21)22-4-3-7-1-2-8-9(5-7)24-6-23-8/h1-2,5,10H,3-4,6H2,(H,20,21).
What are the key properties of 2-(1,3-benzodioxol-5-yl)ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate?
2-(1,3-benzodioxol-5-yl)ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate has a molecular weight of 359.22 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate is sourced from PubChem (CID 175148199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).