2-carboxy-4-(trifluoromethoxy)phenolate

C8H4F3O4- — CID 54711457

IUPAC2-carboxy-4-(trifluoromethoxy)phenolate
SMILESO=C(O)c1cc(OC(F)(F)F)ccc1[O-]
InChIInChI=1S/C8H5F3O4/c9-8(10,11)15-4-1-2-6(12)5(3-4)7(13)14/h1-3,12H,(H,13,14)/p-1
InChIKeyHNYMLXYADOZCNY-UHFFFAOYSA-M
MW221.11 g/mol
LogP1.36
Rot. Bonds2

About 2-carboxy-4-(trifluoromethoxy)phenolate

2-carboxy-4-(trifluoromethoxy)phenolate (PubChem CID 54711457) has the molecular formula C8H4F3O4- and a molecular weight of 221.11 g/mol. Its IUPAC name is 2-carboxy-4-(trifluoromethoxy)phenolate.

Molecular Properties

Compound Name2-carboxy-4-(trifluoromethoxy)phenolate
PubChem CID54711457
Molecular FormulaC8H4F3O4-
Molecular Weight221.11 g/mol
Exact Mass221.01
IUPAC Name2-carboxy-4-(trifluoromethoxy)phenolate
SMILESO=C(O)c1cc(OC(F)(F)F)ccc1[O-]
InChIInChI=1S/C8H5F3O4/c9-8(10,11)15-4-1-2-6(12)5(3-4)7(13)14/h1-3,12H,(H,13,14)/p-1
InChIKeyHNYMLXYADOZCNY-UHFFFAOYSA-M
XLogP1.36
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.11
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-5-(trifluoromethoxy)benzoic acid
CID 2775103
2-methyl-5-(trifluoromethoxy)benzoic acid
CID 58839058
2-phenyl-5-(trifluoromethoxy)benzoic acid
CID 146035183
CID 171375610
CID 171375610
5-(trifluoromethoxy)-2-[3-(trifluoromethoxy)benzoyl]benzoic acid
CID 22079272
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(trifluoromethoxy)benzoic acid
CID 168601729
5-methoxy-2-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228264
2-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170681921
2-cyclopropyloxy-4-(trifluoromethoxy)benzoic acid
CID 53465377
2-hydroxy-5-(trifluoromethoxy)benzoyl chloride
CID 134639003
2-chloro-5-(trifluoromethoxy)benzamide
CID 119004987

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4-(trifluoromethoxy)phenolate?
The IUPAC name of 2-carboxy-4-(trifluoromethoxy)phenolate (CID 54711457) is 2-carboxy-4-(trifluoromethoxy)phenolate.
What is the SMILES notation for 2-carboxy-4-(trifluoromethoxy)phenolate?
The canonical SMILES for 2-carboxy-4-(trifluoromethoxy)phenolate is O=C(O)c1cc(OC(F)(F)F)ccc1[O-].
What is the InChIKey of 2-carboxy-4-(trifluoromethoxy)phenolate?
The InChIKey is HNYMLXYADOZCNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5F3O4/c9-8(10,11)15-4-1-2-6(12)5(3-4)7(13)14/h1-3,12H,(H,13,14)/p-1.
What are the key properties of 2-carboxy-4-(trifluoromethoxy)phenolate?
2-carboxy-4-(trifluoromethoxy)phenolate has a molecular weight of 221.11 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4-(trifluoromethoxy)phenolate is sourced from PubChem (CID 54711457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).