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

C9H3F7O2 — CID 118593314

IUPAC[4-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccc(F)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C9H3F7O2/c10-6-2-1-4(3-5(6)8(11,12)13)18-7(17)9(14,15)16/h1-3H
InChIKeyJKDWHQBBAWPEEP-UHFFFAOYSA-N
MW276.11 g/mol
LogP3.31
Rot. Bonds1

About [4-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate

[4-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 118593314) has the molecular formula C9H3F7O2 and a molecular weight of 276.11 g/mol. Its IUPAC name is [4-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
PubChem CID118593314
Molecular FormulaC9H3F7O2
Molecular Weight276.11 g/mol
Exact Mass276.00
IUPAC Name[4-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccc(F)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C9H3F7O2/c10-6-2-1-4(3-5(6)8(11,12)13)18-7(17)9(14,15)16/h1-3H
InChIKeyJKDWHQBBAWPEEP-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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Related Compounds

[4-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroethyl carbonate
CID 118593360
bis[4-fluoro-3-(trifluoromethyl)phenyl] heptanedioate
CID 118593253
4-(difluoromethoxy)-1-fluoro-2-(trifluoromethyl)benzene
CID 71669364
[4-fluoro-3-(trifluoromethyl)phenyl] (E)-6-oxohept-3-enoate
CID 118592802
6-O-[4-chloro-3-(trifluoromethyl)phenyl] 1-O-[4-fluoro-3-(trifluoromethyl)phenyl] hexanedioate
CID 118593255
[4-fluoro-3-(trifluoromethyl)phenoxy]-methoxycarbonyl-oxophosphanium
CID 130463796
(4-bromo-3-methylphenyl) 2,2,2-trifluoroacetate
CID 118797027
(3,4-dimethoxyphenyl) 2,2,2-trifluoroacetate
CID 70293212
(3,5-dichlorophenyl) 2,2,2-trifluoroacetate
CID 91695317
3-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methylpropanoic acid
CID 102746826
2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoyl chloride
CID 14391759
2-(3,4-difluorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate
CID 167333701

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate (CID 118593314) is [4-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate is O=C(Oc1ccc(F)c(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of [4-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is JKDWHQBBAWPEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F7O2/c10-6-2-1-4(3-5(6)8(11,12)13)18-7(17)9(14,15)16/h1-3H.
What are the key properties of [4-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate?
[4-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 [4-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 118593314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).