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

C15H20F6O3 — CID 58205731

IUPACtert-butyl [1,1,1-trifluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate
SMILESCC(C)(C)OC(=O)OC(C)(C(F)(F)F)C1(F)C2CCC(C2)C1(F)F
InChIInChI=1S/C15H20F6O3/c1-11(2,3)23-10(22)24-12(4,15(19,20)21)13(16)8-5-6-9(7-8)14(13,17)18/h8-9H,5-7H2,1-4H3
InChIKeyNCBAFDMIXPGBJH-UHFFFAOYSA-N
MW362.31 g/mol
LogP5.03
Rot. Bonds2

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

tert-butyl [1,1,1-trifluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate (PubChem CID 58205731) has the molecular formula C15H20F6O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is tert-butyl [1,1,1-trifluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [1,1,1-trifluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate
PubChem CID58205731
Molecular FormulaC15H20F6O3
Molecular Weight362.31 g/mol
Exact Mass362.13
IUPAC Nametert-butyl [1,1,1-trifluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate
SMILESCC(C)(C)OC(=O)OC(C)(C(F)(F)F)C1(F)C2CCC(C2)C1(F)F
InChIInChI=1S/C15H20F6O3/c1-11(2,3)23-10(22)24-12(4,15(19,20)21)13(16)8-5-6-9(7-8)14(13,17)18/h8-9H,5-7H2,1-4H3
InChIKeyNCBAFDMIXPGBJH-UHFFFAOYSA-N
XLogP5.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.31
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate
CID 58205797
1,1,1,3,3,3-hexafluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-ol;3-methyl-3-(trifluoromethyl)pentane
CID 91018341
[2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
CID 21063667
tert-butyl 2-fluorobicyclo[2.2.1]heptane-2-carboxylate
CID 21053483
tert-butyl 8-hydroxy-8-methyl-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 162493694
tert-butyl 3,3-difluoro-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58818750
tert-butyl 3-cyclopropyl-4-oxo-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 156539636
tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2-fluoro-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] carbonate
CID 58818747
tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate
CID 50986404
tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
CID 102537931
tert-butyl 8-hydroxy-8-propan-2-yl-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 162493695
tert-butyl 1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrole-2-carboxylate
CID 155725053

Frequently Asked Questions

What is the IUPAC name of tert-butyl [1,1,1-trifluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate?
The IUPAC name of tert-butyl [1,1,1-trifluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate (CID 58205731) is tert-butyl [1,1,1-trifluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate.
What is the SMILES notation for tert-butyl [1,1,1-trifluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate?
The canonical SMILES for tert-butyl [1,1,1-trifluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate is CC(C)(C)OC(=O)OC(C)(C(F)(F)F)C1(F)C2CCC(C2)C1(F)F.
What is the InChIKey of tert-butyl [1,1,1-trifluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate?
The InChIKey is NCBAFDMIXPGBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F6O3/c1-11(2,3)23-10(22)24-12(4,15(19,20)21)13(16)8-5-6-9(7-8)14(13,17)18/h8-9H,5-7H2,1-4H3.
What are the key properties of tert-butyl [1,1,1-trifluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate?
tert-butyl [1,1,1-trifluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate has a molecular weight of 362.31 g/mol, XLogP of 5.03, 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-trifluoro-2-(2,3,3-trifluoro-2-bicyclo[2.2.1]heptanyl)propan-2-yl] carbonate is sourced from PubChem (CID 58205731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).