tert-butyl 2-[(2,4,6-trifluorophenyl)methyl]prop-2-enyl carbonate

C15H17F3O3 — CID 145453084

IUPACtert-butyl 2-[(2,4,6-trifluorophenyl)methyl]prop-2-enyl carbonate
SMILESC=C(COC(=O)OC(C)(C)C)Cc1c(F)cc(F)cc1F
InChIInChI=1S/C15H17F3O3/c1-9(8-20-14(19)21-15(2,3)4)5-11-12(17)6-10(16)7-13(11)18/h6-7H,1,5,8H2,2-4H3
InChIKeyDATHEKJZGRACEH-UHFFFAOYSA-N
MW302.29 g/mol
LogP4.15
Rot. Bonds4

About tert-butyl 2-[(2,4,6-trifluorophenyl)methyl]prop-2-enyl carbonate

tert-butyl 2-[(2,4,6-trifluorophenyl)methyl]prop-2-enyl carbonate (PubChem CID 145453084) has the molecular formula C15H17F3O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is tert-butyl 2-[(2,4,6-trifluorophenyl)methyl]prop-2-enyl carbonate.

Molecular Properties

Compound Nametert-butyl 2-[(2,4,6-trifluorophenyl)methyl]prop-2-enyl carbonate
PubChem CID145453084
Molecular FormulaC15H17F3O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Nametert-butyl 2-[(2,4,6-trifluorophenyl)methyl]prop-2-enyl carbonate
SMILESC=C(COC(=O)OC(C)(C)C)Cc1c(F)cc(F)cc1F
InChIInChI=1S/C15H17F3O3/c1-9(8-20-14(19)21-15(2,3)4)5-11-12(17)6-10(16)7-13(11)18/h6-7H,1,5,8H2,2-4H3
InChIKeyDATHEKJZGRACEH-UHFFFAOYSA-N
XLogP4.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 54.15
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 tert-butyl 2-[(2,4,6-trifluorophenyl)methyl]prop-2-enyl carbonate?
The IUPAC name of tert-butyl 2-[(2,4,6-trifluorophenyl)methyl]prop-2-enyl carbonate (CID 145453084) is tert-butyl 2-[(2,4,6-trifluorophenyl)methyl]prop-2-enyl carbonate.
What is the SMILES notation for tert-butyl 2-[(2,4,6-trifluorophenyl)methyl]prop-2-enyl carbonate?
The canonical SMILES for tert-butyl 2-[(2,4,6-trifluorophenyl)methyl]prop-2-enyl carbonate is C=C(COC(=O)OC(C)(C)C)Cc1c(F)cc(F)cc1F.
What is the InChIKey of tert-butyl 2-[(2,4,6-trifluorophenyl)methyl]prop-2-enyl carbonate?
The InChIKey is DATHEKJZGRACEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O3/c1-9(8-20-14(19)21-15(2,3)4)5-11-12(17)6-10(16)7-13(11)18/h6-7H,1,5,8H2,2-4H3.
What are the key properties of tert-butyl 2-[(2,4,6-trifluorophenyl)methyl]prop-2-enyl carbonate?
tert-butyl 2-[(2,4,6-trifluorophenyl)methyl]prop-2-enyl carbonate has a molecular weight of 302.29 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2,4,6-trifluorophenyl)methyl]prop-2-enyl carbonate is sourced from PubChem (CID 145453084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).