(2,3,6-trifluorophenyl) acetate

C8H5F3O2 — CID 23297688

IUPAC(2,3,6-trifluorophenyl) acetate
SMILESCC(=O)Oc1c(F)ccc(F)c1F
InChIInChI=1S/C8H5F3O2/c1-4(12)13-8-6(10)3-2-5(9)7(8)11/h2-3H,1H3
InChIKeyOGVVICRXLPTVCW-UHFFFAOYSA-N
MW190.12 g/mol
LogP2.03
Rot. Bonds1

About (2,3,6-trifluorophenyl) acetate

(2,3,6-trifluorophenyl) acetate (PubChem CID 23297688) has the molecular formula C8H5F3O2 and a molecular weight of 190.12 g/mol. Its IUPAC name is (2,3,6-trifluorophenyl) acetate.

Molecular Properties

Compound Name(2,3,6-trifluorophenyl) acetate
PubChem CID23297688
Molecular FormulaC8H5F3O2
Molecular Weight190.12 g/mol
Exact Mass190.02
IUPAC Name(2,3,6-trifluorophenyl) acetate
SMILESCC(=O)Oc1c(F)ccc(F)c1F
InChIInChI=1S/C8H5F3O2/c1-4(12)13-8-6(10)3-2-5(9)7(8)11/h2-3H,1H3
InChIKeyOGVVICRXLPTVCW-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.12
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-2,6-difluorophenyl) acetate
CID 134561952
(2-acetyloxy-3-fluorophenyl) acetate
CID 540078
(2,3-difluoro-5,6-dimethylphenyl) acetate
CID 174355739
1-[3,4-difluoro-2-(trifluoromethoxy)phenyl]ethanone
CID 171005731
(6-bromo-2-fluoro-3-methylphenyl) acetate
CID 130643220
4-acetyloxy-3,5-difluorobenzoic acid
CID 139998591
(5,6-difluoroquinolin-4-yl) acetate
CID 150786200
(2,6-dihydroxyphenyl) acetate
CID 19910305
(2,3,4,5,6-pentafluorophenyl) acetate;S-phenyl ethanethioate
CID 157134188
(4-cyano-2,6-difluorophenyl) acetate
CID 151898327
(4-chlorophenyl) acetate
CID 13410
1,2,4-trifluoro-3-[(2-methylpropan-2-yl)oxy]benzene
CID 166607816

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trifluorophenyl) acetate?
The IUPAC name of (2,3,6-trifluorophenyl) acetate (CID 23297688) is (2,3,6-trifluorophenyl) acetate.
What is the SMILES notation for (2,3,6-trifluorophenyl) acetate?
The canonical SMILES for (2,3,6-trifluorophenyl) acetate is CC(=O)Oc1c(F)ccc(F)c1F.
What is the InChIKey of (2,3,6-trifluorophenyl) acetate?
The InChIKey is OGVVICRXLPTVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O2/c1-4(12)13-8-6(10)3-2-5(9)7(8)11/h2-3H,1H3.
What are the key properties of (2,3,6-trifluorophenyl) acetate?
(2,3,6-trifluorophenyl) acetate has a molecular weight of 190.12 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trifluorophenyl) acetate is sourced from PubChem (CID 23297688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).