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

C18H26F6O3 — CID 58205820

IUPACtert-butyl [1,1,1-trifluoro-2-methyl-3-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate
SMILESCC1C(C)C2CC1C(F)(F)C2(F)CC(C)(OC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C18H26F6O3/c1-9-10(2)12-7-11(9)16(19,17(12,20)21)8-15(6,18(22,23)24)27-13(25)26-14(3,4)5/h9-12H,7-8H2,1-6H3
InChIKeyVZMIXUDOJHRKJW-UHFFFAOYSA-N
MW404.39 g/mol
LogP5.91
Rot. Bonds3

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

tert-butyl [1,1,1-trifluoro-2-methyl-3-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate (PubChem CID 58205820) has the molecular formula C18H26F6O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is tert-butyl [1,1,1-trifluoro-2-methyl-3-(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-trifluoro-2-methyl-3-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate
PubChem CID58205820
Molecular FormulaC18H26F6O3
Molecular Weight404.39 g/mol
Exact Mass404.18
IUPAC Nametert-butyl [1,1,1-trifluoro-2-methyl-3-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate
SMILESCC1C(C)C2CC1C(F)(F)C2(F)CC(C)(OC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C18H26F6O3/c1-9-10(2)12-7-11(9)16(19,17(12,20)21)8-15(6,18(22,23)24)27-13(25)26-14(3,4)5/h9-12H,7-8H2,1-6H3
InChIKeyVZMIXUDOJHRKJW-UHFFFAOYSA-N
XLogP5.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.39
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl [1,1,1-trifluoro-2-methyl-3-(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-trifluoro-2-methyl-3-(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-trifluoro-2-methyl-3-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate (CID 58205820) is tert-butyl [1,1,1-trifluoro-2-methyl-3-(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-trifluoro-2-methyl-3-(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-trifluoro-2-methyl-3-(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)CC(C)(OC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl [1,1,1-trifluoro-2-methyl-3-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate?
The InChIKey is VZMIXUDOJHRKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F6O3/c1-9-10(2)12-7-11(9)16(19,17(12,20)21)8-15(6,18(22,23)24)27-13(25)26-14(3,4)5/h9-12H,7-8H2,1-6H3.
What are the key properties of tert-butyl [1,1,1-trifluoro-2-methyl-3-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate?
tert-butyl [1,1,1-trifluoro-2-methyl-3-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate has a molecular weight of 404.39 g/mol, XLogP of 5.91, 3 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-trifluoro-2-methyl-3-(2,3,3-trifluoro-5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate is sourced from PubChem (CID 58205820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).