tert-butyl N-[2-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamate

C14H16ClF2NO4 — CID 142472858

IUPACtert-butyl N-[2-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cc2c(cc1Cl)OC(F)(F)O2
InChIInChI=1S/C14H16ClF2NO4/c1-13(2,3)22-12(19)18-5-4-8-6-10-11(7-9(8)15)21-14(16,17)20-10/h6-7H,4-5H2,1-3H3,(H,18,19)
InChIKeyVFHGDMNICMUSDA-UHFFFAOYSA-N
MW335.73 g/mol
LogP3.73
Rot. Bonds3

About tert-butyl N-[2-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamate

tert-butyl N-[2-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamate (PubChem CID 142472858) has the molecular formula C14H16ClF2NO4 and a molecular weight of 335.73 g/mol. Its IUPAC name is tert-butyl N-[2-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamate
PubChem CID142472858
Molecular FormulaC14H16ClF2NO4
Molecular Weight335.73 g/mol
Exact Mass335.07
IUPAC Nametert-butyl N-[2-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cc2c(cc1Cl)OC(F)(F)O2
InChIInChI=1S/C14H16ClF2NO4/c1-13(2,3)22-12(19)18-5-4-8-6-10-11(7-9(8)15)21-14(16,17)20-10/h6-7H,4-5H2,1-3H3,(H,18,19)
InChIKeyVFHGDMNICMUSDA-UHFFFAOYSA-N
XLogP3.73
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.73
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamate (CID 142472858) is tert-butyl N-[2-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cc2c(cc1Cl)OC(F)(F)O2.
What is the InChIKey of tert-butyl N-[2-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamate?
The InChIKey is VFHGDMNICMUSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF2NO4/c1-13(2,3)22-12(19)18-5-4-8-6-10-11(7-9(8)15)21-14(16,17)20-10/h6-7H,4-5H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[2-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamate?
tert-butyl N-[2-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamate has a molecular weight of 335.73 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamate is sourced from PubChem (CID 142472858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).