2-carboxy-3,4,6-trifluorophenolate

C7H2F3O3- — CID 164845116

IUPAC2-carboxy-3,4,6-trifluorophenolate
SMILESO=C(O)c1c([O-])c(F)cc(F)c1F
InChIInChI=1S/C7H3F3O3/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1,11H,(H,12,13)/p-1
InChIKeyJQMMRIICRFAQRQ-UHFFFAOYSA-M
MW191.08 g/mol
LogP0.88
Rot. Bonds1

About 2-carboxy-3,4,6-trifluorophenolate

2-carboxy-3,4,6-trifluorophenolate (PubChem CID 164845116) has the molecular formula C7H2F3O3- and a molecular weight of 191.08 g/mol. Its IUPAC name is 2-carboxy-3,4,6-trifluorophenolate.

Molecular Properties

Compound Name2-carboxy-3,4,6-trifluorophenolate
PubChem CID164845116
Molecular FormulaC7H2F3O3-
Molecular Weight191.08 g/mol
Exact Mass191.00
IUPAC Name2-carboxy-3,4,6-trifluorophenolate
SMILESO=C(O)c1c([O-])c(F)cc(F)c1F
InChIInChI=1S/C7H3F3O3/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1,11H,(H,12,13)/p-1
InChIKeyJQMMRIICRFAQRQ-UHFFFAOYSA-M
XLogP0.88
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.08
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,5-trifluoro-6-hydroxybenzoic acid
CID 84820872
2,6-dibromo-3,5-difluorobenzoic acid
CID 119014383
but-2-yne-1,4-diol;methanesulfonic acid;2,3,5,6-tetrafluorobenzoic acid
CID 87347581
copper bis((Z)-3-oxo-1,3-bis(2,3,5,6-tetrafluorophenyl)prop-1-en-1-olate)
CID 139199034
3-amino-2,4-difluoro-6-hydroxybenzoic acid
CID 84770911
2,4,6-trifluoro-3-(trifluoromethyl)benzoic acid
CID 2777996
4-borono-2,6-difluorobenzoic acid
CID 57497263
2,3,4,5,6-pentafluoro(13C)benzoic acid
CID 171380486
2-(2,3,5,6-tetrafluorophenyl)propanoic acid
CID 117317414
2-amino-4,6-dibromo-3-fluorobenzoic acid
CID 169315421
4-bromo-2,3,6-trifluorobenzoic acid
CID 59889044
2,3-difluoro-6-sulfanylbenzoic acid
CID 156556982

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-3,4,6-trifluorophenolate?
The IUPAC name of 2-carboxy-3,4,6-trifluorophenolate (CID 164845116) is 2-carboxy-3,4,6-trifluorophenolate.
What is the SMILES notation for 2-carboxy-3,4,6-trifluorophenolate?
The canonical SMILES for 2-carboxy-3,4,6-trifluorophenolate is O=C(O)c1c([O-])c(F)cc(F)c1F.
What is the InChIKey of 2-carboxy-3,4,6-trifluorophenolate?
The InChIKey is JQMMRIICRFAQRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H3F3O3/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1,11H,(H,12,13)/p-1.
What are the key properties of 2-carboxy-3,4,6-trifluorophenolate?
2-carboxy-3,4,6-trifluorophenolate has a molecular weight of 191.08 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-3,4,6-trifluorophenolate is sourced from PubChem (CID 164845116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).