[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate

C15H21F3O3 — CID 22278124

IUPAC[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC(CC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C15H21F3O3/c1-14(2,3)21-13(19)20-12(15(16,17)18)8-11-7-9-4-5-10(11)6-9/h4-5,9-12H,6-8H2,1-3H3
InChIKeyVVBCBXOENSRUKC-UHFFFAOYSA-N
MW306.32 g/mol
LogP4.47
Rot. Bonds3

About [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate

[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate (PubChem CID 22278124) has the molecular formula C15H21F3O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate
PubChem CID22278124
Molecular FormulaC15H21F3O3
Molecular Weight306.32 g/mol
Exact Mass306.14
IUPAC Name[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC(CC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C15H21F3O3/c1-14(2,3)21-13(19)20-12(15(16,17)18)8-11-7-9-4-5-10(11)6-9/h4-5,9-12H,6-8H2,1-3H3
InChIKeyVVBCBXOENSRUKC-UHFFFAOYSA-N
XLogP4.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate?
The IUPAC name of [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate (CID 22278124) is [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate.
What is the SMILES notation for [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate?
The canonical SMILES for [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate is CC(C)(C)OC(=O)OC(CC1CC2C=CC1C2)C(F)(F)F.
What is the InChIKey of [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate?
The InChIKey is VVBCBXOENSRUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O3/c1-14(2,3)21-13(19)20-12(15(16,17)18)8-11-7-9-4-5-10(11)6-9/h4-5,9-12H,6-8H2,1-3H3.
What are the key properties of [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate?
[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate has a molecular weight of 306.32 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate is sourced from PubChem (CID 22278124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).