tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate

C17H21F9O3 — CID 20743959

IUPACtert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate
SMILESCC1C(C)C2CC1C(F)(F)C2(F)C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H21F9O3/c1-7-8(2)10-6-9(7)13(18,14(10,19)20)15(16(21,22)23,17(24,25)26)29-11(27)28-12(3,4)5/h7-10H,6H2,1-5H3
InChIKeyHQVYOEAUBGMOLI-UHFFFAOYSA-N
MW444.33 g/mol
LogP6.07
Rot. Bonds2

About tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate

tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate (PubChem CID 20743959) has the molecular formula C17H21F9O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate
PubChem CID20743959
Molecular FormulaC17H21F9O3
Molecular Weight444.33 g/mol
Exact Mass444.13
IUPAC Nametert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate
SMILESCC1C(C)C2CC1C(F)(F)C2(F)C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H21F9O3/c1-7-8(2)10-6-9(7)13(18,14(10,19)20)15(16(21,22)23,17(24,25)26)29-11(27)28-12(3,4)5/h7-10H,6H2,1-5H3
InChIKeyHQVYOEAUBGMOLI-UHFFFAOYSA-N
XLogP6.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.33
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate?
The IUPAC name of tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate (CID 20743959) is tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate.
What is the SMILES notation for tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate?
The canonical SMILES for tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate is CC1C(C)C2CC1C(F)(F)C2(F)C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate?
The InChIKey is HQVYOEAUBGMOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F9O3/c1-7-8(2)10-6-9(7)13(18,14(10,19)20)15(16(21,22)23,17(24,25)26)29-11(27)28-12(3,4)5/h7-10H,6H2,1-5H3.
What are the key properties of tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate?
tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate has a molecular weight of 444.33 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate is sourced from PubChem (CID 20743959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).