[2-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate

C9H3F7O2 — CID 91695328

IUPAC[2-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cccc(C(F)(F)F)c1F)C(F)(F)F
InChIInChI=1S/C9H3F7O2/c10-6-4(8(11,12)13)2-1-3-5(6)18-7(17)9(14,15)16/h1-3H
InChIKeyHDPXSFHMQHLLSP-UHFFFAOYSA-N
MW276.11 g/mol
LogP3.31
Rot. Bonds1

About [2-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate

[2-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 91695328) has the molecular formula C9H3F7O2 and a molecular weight of 276.11 g/mol. Its IUPAC name is [2-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
PubChem CID91695328
Molecular FormulaC9H3F7O2
Molecular Weight276.11 g/mol
Exact Mass276.00
IUPAC Name[2-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cccc(C(F)(F)F)c1F)C(F)(F)F
InChIInChI=1S/C9H3F7O2/c10-6-4(8(11,12)13)2-1-3-5(6)18-7(17)9(14,15)16/h1-3H
InChIKeyHDPXSFHMQHLLSP-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.11
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate (CID 91695328) is [2-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate is O=C(Oc1cccc(C(F)(F)F)c1F)C(F)(F)F.
What is the InChIKey of [2-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is HDPXSFHMQHLLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F7O2/c10-6-4(8(11,12)13)2-1-3-5(6)18-7(17)9(14,15)16/h1-3H.
What are the key properties of [2-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate?
[2-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 276.11 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91695328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).