1-fluoroethyl (2,4,5-tritert-butylphenyl) carbonate

C21H33FO3 — CID 67160861

IUPAC1-fluoroethyl (2,4,5-tritert-butylphenyl) carbonate
SMILESCC(F)OC(=O)Oc1cc(C(C)(C)C)c(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C21H33FO3/c1-13(22)24-18(23)25-17-12-15(20(5,6)7)14(19(2,3)4)11-16(17)21(8,9)10/h11-13H,1-10H3
InChIKeyWBOFINDHEOVVLH-UHFFFAOYSA-N
MW352.49 g/mol
LogP6.41
Rot. Bonds2

About 1-fluoroethyl (2,4,5-tritert-butylphenyl) carbonate

1-fluoroethyl (2,4,5-tritert-butylphenyl) carbonate (PubChem CID 67160861) has the molecular formula C21H33FO3 and a molecular weight of 352.49 g/mol. Its IUPAC name is 1-fluoroethyl (2,4,5-tritert-butylphenyl) carbonate.

Molecular Properties

Compound Name1-fluoroethyl (2,4,5-tritert-butylphenyl) carbonate
PubChem CID67160861
Molecular FormulaC21H33FO3
Molecular Weight352.49 g/mol
Exact Mass352.24
IUPAC Name1-fluoroethyl (2,4,5-tritert-butylphenyl) carbonate
SMILESCC(F)OC(=O)Oc1cc(C(C)(C)C)c(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C21H33FO3/c1-13(22)24-18(23)25-17-12-15(20(5,6)7)14(19(2,3)4)11-16(17)21(8,9)10/h11-13H,1-10H3
InChIKeyWBOFINDHEOVVLH-UHFFFAOYSA-N
XLogP6.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.49
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoroethyl (2,4,5-tritert-butylphenyl) carbonate?
The IUPAC name of 1-fluoroethyl (2,4,5-tritert-butylphenyl) carbonate (CID 67160861) is 1-fluoroethyl (2,4,5-tritert-butylphenyl) carbonate.
What is the SMILES notation for 1-fluoroethyl (2,4,5-tritert-butylphenyl) carbonate?
The canonical SMILES for 1-fluoroethyl (2,4,5-tritert-butylphenyl) carbonate is CC(F)OC(=O)Oc1cc(C(C)(C)C)c(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 1-fluoroethyl (2,4,5-tritert-butylphenyl) carbonate?
The InChIKey is WBOFINDHEOVVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FO3/c1-13(22)24-18(23)25-17-12-15(20(5,6)7)14(19(2,3)4)11-16(17)21(8,9)10/h11-13H,1-10H3.
What are the key properties of 1-fluoroethyl (2,4,5-tritert-butylphenyl) carbonate?
1-fluoroethyl (2,4,5-tritert-butylphenyl) carbonate has a molecular weight of 352.49 g/mol, XLogP of 6.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoroethyl (2,4,5-tritert-butylphenyl) carbonate is sourced from PubChem (CID 67160861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).