1-fluoroethyl 2,2,2-trifluoroethoxy carbonate

C5H6F4O4 — CID 87196527

IUPAC1-fluoroethyl 2,2,2-trifluoroethoxy carbonate
SMILESCC(F)OC(=O)OOCC(F)(F)F
InChIInChI=1S/C5H6F4O4/c1-3(6)12-4(10)13-11-2-5(7,8)9/h3H,2H2,1H3
InChIKeyYCRCYTYLMWSLCM-UHFFFAOYSA-N
MW206.09 g/mol
LogP1.95
Rot. Bonds3

About 1-fluoroethyl 2,2,2-trifluoroethoxy carbonate

1-fluoroethyl 2,2,2-trifluoroethoxy carbonate (PubChem CID 87196527) has the molecular formula C5H6F4O4 and a molecular weight of 206.09 g/mol. Its IUPAC name is 1-fluoroethyl 2,2,2-trifluoroethoxy carbonate.

Molecular Properties

Compound Name1-fluoroethyl 2,2,2-trifluoroethoxy carbonate
PubChem CID87196527
Molecular FormulaC5H6F4O4
Molecular Weight206.09 g/mol
Exact Mass206.02
IUPAC Name1-fluoroethyl 2,2,2-trifluoroethoxy carbonate
SMILESCC(F)OC(=O)OOCC(F)(F)F
InChIInChI=1S/C5H6F4O4/c1-3(6)12-4(10)13-11-2-5(7,8)9/h3H,2H2,1H3
InChIKeyYCRCYTYLMWSLCM-UHFFFAOYSA-N
XLogP1.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.09
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoroethyl 2,2,2-trifluoroethoxy carbonate?
The IUPAC name of 1-fluoroethyl 2,2,2-trifluoroethoxy carbonate (CID 87196527) is 1-fluoroethyl 2,2,2-trifluoroethoxy carbonate.
What is the SMILES notation for 1-fluoroethyl 2,2,2-trifluoroethoxy carbonate?
The canonical SMILES for 1-fluoroethyl 2,2,2-trifluoroethoxy carbonate is CC(F)OC(=O)OOCC(F)(F)F.
What is the InChIKey of 1-fluoroethyl 2,2,2-trifluoroethoxy carbonate?
The InChIKey is YCRCYTYLMWSLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F4O4/c1-3(6)12-4(10)13-11-2-5(7,8)9/h3H,2H2,1H3.
What are the key properties of 1-fluoroethyl 2,2,2-trifluoroethoxy carbonate?
1-fluoroethyl 2,2,2-trifluoroethoxy carbonate has a molecular weight of 206.09 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoroethyl 2,2,2-trifluoroethoxy carbonate is sourced from PubChem (CID 87196527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).