tert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enyl carbonate

C15H15F5O3 — CID 145453077

IUPACtert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enyl carbonate
SMILESC=C(COC(=O)OC(C)(C)C)Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H15F5O3/c1-7(6-22-14(21)23-15(2,3)4)5-8-9(16)11(18)13(20)12(19)10(8)17/h1,5-6H2,2-4H3
InChIKeyYUQWHWVHWKCBDW-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.43
Rot. Bonds4

About tert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enyl carbonate

tert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enyl carbonate (PubChem CID 145453077) has the molecular formula C15H15F5O3 and a molecular weight of 338.27 g/mol. Its IUPAC name is tert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enyl carbonate.

Molecular Properties

Compound Nametert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enyl carbonate
PubChem CID145453077
Molecular FormulaC15H15F5O3
Molecular Weight338.27 g/mol
Exact Mass338.09
IUPAC Nametert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enyl carbonate
SMILESC=C(COC(=O)OC(C)(C)C)Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H15F5O3/c1-7(6-22-14(21)23-15(2,3)4)5-8-9(16)11(18)13(20)12(19)10(8)17/h1,5-6H2,2-4H3
InChIKeyYUQWHWVHWKCBDW-UHFFFAOYSA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enyl carbonate?
The IUPAC name of tert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enyl carbonate (CID 145453077) is tert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enyl carbonate.
What is the SMILES notation for tert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enyl carbonate?
The canonical SMILES for tert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enyl carbonate is C=C(COC(=O)OC(C)(C)C)Cc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of tert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enyl carbonate?
The InChIKey is YUQWHWVHWKCBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F5O3/c1-7(6-22-14(21)23-15(2,3)4)5-8-9(16)11(18)13(20)12(19)10(8)17/h1,5-6H2,2-4H3.
What are the key properties of tert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enyl carbonate?
tert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enyl carbonate has a molecular weight of 338.27 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2,3,4,5,6-pentafluorophenyl)methyl]prop-2-enyl carbonate is sourced from PubChem (CID 145453077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).