tert-butyl [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] carbonate

C21H28F6O3 — CID 22976685

IUPACtert-butyl [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] carbonate
SMILESCC(C)(C)OC(=O)OC(CC1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H28F6O3/c1-18(2,3)29-17(28)30-19(20(22,23)24,21(25,26)27)9-13-7-12-8-14(13)16-11-5-4-10(6-11)15(12)16/h10-16H,4-9H2,1-3H3
InChIKeyULPXYNHSOVRTJW-UHFFFAOYSA-N
MW442.44 g/mol
LogP6.51
Rot. Bonds3

About tert-butyl [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] carbonate

tert-butyl [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] carbonate (PubChem CID 22976685) has the molecular formula C21H28F6O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is tert-butyl [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] carbonate
PubChem CID22976685
Molecular FormulaC21H28F6O3
Molecular Weight442.44 g/mol
Exact Mass442.19
IUPAC Nametert-butyl [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] carbonate
SMILESCC(C)(C)OC(=O)OC(CC1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H28F6O3/c1-18(2,3)29-17(28)30-19(20(22,23)24,21(25,26)27)9-13-7-12-8-14(13)16-11-5-4-10(6-11)15(12)16/h10-16H,4-9H2,1-3H3
InChIKeyULPXYNHSOVRTJW-UHFFFAOYSA-N
XLogP6.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] carbonate?
The IUPAC name of tert-butyl [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] carbonate (CID 22976685) is tert-butyl [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] carbonate.
What is the SMILES notation for tert-butyl [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] carbonate?
The canonical SMILES for tert-butyl [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] carbonate is CC(C)(C)OC(=O)OC(CC1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] carbonate?
The InChIKey is ULPXYNHSOVRTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F6O3/c1-18(2,3)29-17(28)30-19(20(22,23)24,21(25,26)27)9-13-7-12-8-14(13)16-11-5-4-10(6-11)15(12)16/h10-16H,4-9H2,1-3H3.
What are the key properties of tert-butyl [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] carbonate?
tert-butyl [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] carbonate has a molecular weight of 442.44 g/mol, XLogP of 6.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-yl] carbonate is sourced from PubChem (CID 22976685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).