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

C15H21F3O3 — CID 22278101

IUPAC[2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC(C)(C1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C15H21F3O3/c1-13(2,3)20-12(19)21-14(4,15(16,17)18)11-8-9-5-6-10(11)7-9/h5-6,9-11H,7-8H2,1-4H3
InChIKeyNIHBMBKIYPITOT-UHFFFAOYSA-N
MW306.32 g/mol
LogP4.47
Rot. Bonds2

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

[2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate (PubChem CID 22278101) has the molecular formula C15H21F3O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is [2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate
PubChem CID22278101
Molecular FormulaC15H21F3O3
Molecular Weight306.32 g/mol
Exact Mass306.14
IUPAC Name[2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC(C)(C1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C15H21F3O3/c1-13(2,3)20-12(19)21-14(4,15(16,17)18)11-8-9-5-6-10(11)7-9/h5-6,9-11H,7-8H2,1-4H3
InChIKeyNIHBMBKIYPITOT-UHFFFAOYSA-N
XLogP4.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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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Related Compounds

2-Bicyclo[2.2.1]hept-5-enylmethyl tert-butyl carbonate
CID 134863590
5-[3,3,3-Trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene
CID 20743866
5-[3,3,3-Trifluoro-2-(methoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]hept-2-ene
CID 20813309
[4-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxypentan-2-yl] acetate
CID 21018016
4-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2-methoxypentane-2,4-diol
CID 21018021
5-[3,3,3-Trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene
CID 21301221
5-[2-(Ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene
CID 21362176
[2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
CID 22278100
[3-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate
CID 22278120
5-(3,3,3-Trifluoro-2-methoxy-2-methylpropyl)bicyclo[2.2.1]hept-2-ene
CID 22278123
[3-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate
CID 22278124
5-(1,1,1-Trifluoro-2-methoxypropan-2-yl)bicyclo[2.2.1]hept-2-ene
CID 22278129

Frequently Asked Questions

What is the IUPAC name of [2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate?
The IUPAC name of [2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate (CID 22278101) is [2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate.
What is the SMILES notation for [2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate?
The canonical SMILES for [2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate is CC(C)(C)OC(=O)OC(C)(C1CC2C=CC1C2)C(F)(F)F.
What is the InChIKey of [2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate?
The InChIKey is NIHBMBKIYPITOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O3/c1-13(2,3)20-12(19)21-14(4,15(16,17)18)11-8-9-5-6-10(11)7-9/h5-6,9-11H,7-8H2,1-4H3.
What are the key properties of [2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate?
[2-(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, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate is sourced from PubChem (CID 22278101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).