methyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate

C10H6Cl2F3NO4 — CID 680721

IUPACmethyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCOC(=O)NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1
InChIInChI=1S/C10H6Cl2F3NO4/c1-18-8(17)16-10(9(13,14)15)19-6-2-4(11)5(12)3-7(6)20-10/h2-3H,1H3,(H,16,17)
InChIKeyZDJPKXSDMXXVAZ-UHFFFAOYSA-N
MW332.06 g/mol
LogP3.34
Rot. Bonds1

About methyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate

methyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (PubChem CID 680721) has the molecular formula C10H6Cl2F3NO4 and a molecular weight of 332.06 g/mol. Its IUPAC name is methyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
PubChem CID680721
Molecular FormulaC10H6Cl2F3NO4
Molecular Weight332.06 g/mol
Exact Mass330.96
IUPAC Namemethyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCOC(=O)NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1
InChIInChI=1S/C10H6Cl2F3NO4/c1-18-8(17)16-10(9(13,14)15)19-6-2-4(11)5(12)3-7(6)20-10/h2-3H,1H3,(H,16,17)
InChIKeyZDJPKXSDMXXVAZ-UHFFFAOYSA-N
XLogP3.34
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.06
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The IUPAC name of methyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (CID 680721) is methyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.
What is the SMILES notation for methyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The canonical SMILES for methyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is COC(=O)NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1.
What is the InChIKey of methyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The InChIKey is ZDJPKXSDMXXVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2F3NO4/c1-18-8(17)16-10(9(13,14)15)19-6-2-4(11)5(12)3-7(6)20-10/h2-3H,1H3,(H,16,17).
What are the key properties of methyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
methyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate has a molecular weight of 332.06 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is sourced from PubChem (CID 680721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).