tert-butyl [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] carbonate

C14H20F4O3 — CID 58435950

IUPACtert-butyl [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] carbonate
SMILESCC(C)(C)OC(=O)OC1CC2CC1CC2C(F)(F)C(F)F
InChIInChI=1S/C14H20F4O3/c1-13(2,3)21-12(19)20-10-6-7-4-8(10)5-9(7)14(17,18)11(15)16/h7-11H,4-6H2,1-3H3
InChIKeyRWTIKSCUZAQOMC-UHFFFAOYSA-N
MW312.30 g/mol
LogP4.25
Rot. Bonds3

About tert-butyl [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] carbonate

tert-butyl [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] carbonate (PubChem CID 58435950) has the molecular formula C14H20F4O3 and a molecular weight of 312.30 g/mol. Its IUPAC name is tert-butyl [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] carbonate.

Molecular Properties

Compound Nametert-butyl [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] carbonate
PubChem CID58435950
Molecular FormulaC14H20F4O3
Molecular Weight312.30 g/mol
Exact Mass312.13
IUPAC Nametert-butyl [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] carbonate
SMILESCC(C)(C)OC(=O)OC1CC2CC1CC2C(F)(F)C(F)F
InChIInChI=1S/C14H20F4O3/c1-13(2,3)21-12(19)20-10-6-7-4-8(10)5-9(7)14(17,18)11(15)16/h7-11H,4-6H2,1-3H3
InChIKeyRWTIKSCUZAQOMC-UHFFFAOYSA-N
XLogP4.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] carbonate?
The IUPAC name of tert-butyl [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] carbonate (CID 58435950) is tert-butyl [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] carbonate.
What is the SMILES notation for tert-butyl [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] carbonate?
The canonical SMILES for tert-butyl [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] carbonate is CC(C)(C)OC(=O)OC1CC2CC1CC2C(F)(F)C(F)F.
What is the InChIKey of tert-butyl [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] carbonate?
The InChIKey is RWTIKSCUZAQOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F4O3/c1-13(2,3)21-12(19)20-10-6-7-4-8(10)5-9(7)14(17,18)11(15)16/h7-11H,4-6H2,1-3H3.
What are the key properties of tert-butyl [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] carbonate?
tert-butyl [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] carbonate has a molecular weight of 312.30 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [5-(1,1,2,2-tetrafluoroethyl)-2-bicyclo[2.2.1]heptanyl] carbonate is sourced from PubChem (CID 58435950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).