tert-butyl N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate

C13H13ClF3NO4 — CID 680717

IUPACtert-butyl N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1
InChIInChI=1S/C13H13ClF3NO4/c1-11(2,3)22-10(19)18-13(12(15,16)17)20-8-5-4-7(14)6-9(8)21-13/h4-6H,1-3H3,(H,18,19)/t13-/m0/s1
InChIKeyYVSRUFIRNJGGAT-ZDUSSCGKSA-N
MW339.70 g/mol
LogP3.85
Rot. Bonds1

About tert-butyl N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate

tert-butyl N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (PubChem CID 680717) has the molecular formula C13H13ClF3NO4 and a molecular weight of 339.70 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
PubChem CID680717
Molecular FormulaC13H13ClF3NO4
Molecular Weight339.70 g/mol
Exact Mass339.05
IUPAC Nametert-butyl N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1
InChIInChI=1S/C13H13ClF3NO4/c1-11(2,3)22-10(19)18-13(12(15,16)17)20-8-5-4-7(14)6-9(8)21-13/h4-6H,1-3H3,(H,18,19)/t13-/m0/s1
InChIKeyYVSRUFIRNJGGAT-ZDUSSCGKSA-N
XLogP3.85
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.70
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate (CID 680717) is tert-butyl N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1.
What is the InChIKey of tert-butyl N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
The InChIKey is YVSRUFIRNJGGAT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H13ClF3NO4/c1-11(2,3)22-10(19)18-13(12(15,16)17)20-8-5-4-7(14)6-9(8)21-13/h4-6H,1-3H3,(H,18,19)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate?
tert-butyl N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate has a molecular weight of 339.70 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate is sourced from PubChem (CID 680717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).