2,2,2-trifluoroethyl 4-fluorobenzoate

C9H6F4O2 — CID 22149756

IUPAC2,2,2-trifluoroethyl 4-fluorobenzoate
SMILESO=C(OCC(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C9H6F4O2/c10-7-3-1-6(2-4-7)8(14)15-5-9(11,12)13/h1-4H,5H2
InChIKeyWURIDVJVASIELX-UHFFFAOYSA-N
MW222.14 g/mol
LogP2.54
Rot. Bonds2

About 2,2,2-trifluoroethyl 4-fluorobenzoate

2,2,2-trifluoroethyl 4-fluorobenzoate (PubChem CID 22149756) has the molecular formula C9H6F4O2 and a molecular weight of 222.14 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-fluorobenzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-fluorobenzoate
PubChem CID22149756
Molecular FormulaC9H6F4O2
Molecular Weight222.14 g/mol
Exact Mass222.03
IUPAC Name2,2,2-trifluoroethyl 4-fluorobenzoate
SMILESO=C(OCC(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C9H6F4O2/c10-7-3-1-6(2-4-7)8(14)15-5-9(11,12)13/h1-4H,5H2
InChIKeyWURIDVJVASIELX-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.14
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-fluorobenzoate?
The IUPAC name of 2,2,2-trifluoroethyl 4-fluorobenzoate (CID 22149756) is 2,2,2-trifluoroethyl 4-fluorobenzoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-fluorobenzoate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-fluorobenzoate is O=C(OCC(F)(F)F)c1ccc(F)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-fluorobenzoate?
The InChIKey is WURIDVJVASIELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4O2/c10-7-3-1-6(2-4-7)8(14)15-5-9(11,12)13/h1-4H,5H2.
What are the key properties of 2,2,2-trifluoroethyl 4-fluorobenzoate?
2,2,2-trifluoroethyl 4-fluorobenzoate has a molecular weight of 222.14 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-fluorobenzoate is sourced from PubChem (CID 22149756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).