2-(trifluoromethoxy)benzoate

C8H4F3O3- — CID 6933714

IUPAC2-(trifluoromethoxy)benzoate
SMILESO=C([O-])c1ccccc1OC(F)(F)F
InChIInChI=1S/C8H5F3O3/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)/p-1
InChIKeyJMYSPFGUBNENSE-UHFFFAOYSA-M
MW205.11 g/mol
LogP0.95
Rot. Bonds2

About 2-(trifluoromethoxy)benzoate

2-(trifluoromethoxy)benzoate (PubChem CID 6933714) has the molecular formula C8H4F3O3- and a molecular weight of 205.11 g/mol. Its IUPAC name is 2-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name2-(trifluoromethoxy)benzoate
PubChem CID6933714
Molecular FormulaC8H4F3O3-
Molecular Weight205.11 g/mol
Exact Mass205.01
IUPAC Name2-(trifluoromethoxy)benzoate
SMILESO=C([O-])c1ccccc1OC(F)(F)F
InChIInChI=1S/C8H5F3O3/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)/p-1
InChIKeyJMYSPFGUBNENSE-UHFFFAOYSA-M
XLogP0.95
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.11
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

calcium bis(2-[(2-methylpropan-2-yl)oxy]benzoate)
CID 141091959
N,N-dimethyl-2-(trifluoromethoxy)benzamide
CID 133060382
2-ethoxy-3-(trifluoromethoxy)benzoate
CID 170681949
sodium 2-(2,2,2-trifluoroethoxy)benzoate
CID 23667245
2-methoxy-3,3-dimethyl-1-[2-(trifluoromethoxy)phenyl]butan-1-one
CID 116709655
[amino-[2-(trifluoromethoxy)phenyl]methylidene]azanium
CID 86295020
2-cyclopentyl-1-[2-(trifluoromethoxy)phenyl]ethanone
CID 114970289
2-(dimethylamino)-1-[2-(trifluoromethoxy)phenyl]ethanone
CID 79018019
pyridin-4-yl-[2-(trifluoromethoxy)phenyl]methanone
CID 62789914
2,2,3,3,4,4-hexafluoro-5-oxo-5-[2-(trifluoromethoxy)phenyl]pentanoic acid
CID 146004605
2-amino-2-phenyl-1-[2-(trifluoromethoxy)phenyl]ethanone
CID 116551144
2-methoxybenzoate;hydrochloride
CID 18793456

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethoxy)benzoate?
The IUPAC name of 2-(trifluoromethoxy)benzoate (CID 6933714) is 2-(trifluoromethoxy)benzoate.
What is the SMILES notation for 2-(trifluoromethoxy)benzoate?
The canonical SMILES for 2-(trifluoromethoxy)benzoate is O=C([O-])c1ccccc1OC(F)(F)F.
What is the InChIKey of 2-(trifluoromethoxy)benzoate?
The InChIKey is JMYSPFGUBNENSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5F3O3/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)/p-1.
What are the key properties of 2-(trifluoromethoxy)benzoate?
2-(trifluoromethoxy)benzoate has a molecular weight of 205.11 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethoxy)benzoate is sourced from PubChem (CID 6933714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).