2-chloro-3,5,6-trifluoroterephthalic acid

C8H2ClF3O4 — CID 87123234

IUPAC2-chloro-3,5,6-trifluoroterephthalic acid
SMILESO=C(O)c1c(F)c(F)c(C(=O)O)c(Cl)c1F
InChIInChI=1S/C8H2ClF3O4/c9-3-1(7(13)14)5(11)6(12)2(4(3)10)8(15)16/h(H,13,14)(H,15,16)
InChIKeyIFQOQJVOFGOGKV-UHFFFAOYSA-N
MW254.55 g/mol
LogP2.15
Rot. Bonds2

About 2-chloro-3,5,6-trifluoroterephthalic acid

2-chloro-3,5,6-trifluoroterephthalic acid (PubChem CID 87123234) has the molecular formula C8H2ClF3O4 and a molecular weight of 254.55 g/mol. Its IUPAC name is 2-chloro-3,5,6-trifluoroterephthalic acid.

Molecular Properties

Compound Name2-chloro-3,5,6-trifluoroterephthalic acid
PubChem CID87123234
Molecular FormulaC8H2ClF3O4
Molecular Weight254.55 g/mol
Exact Mass253.96
IUPAC Name2-chloro-3,5,6-trifluoroterephthalic acid
SMILESO=C(O)c1c(F)c(F)c(C(=O)O)c(Cl)c1F
InChIInChI=1S/C8H2ClF3O4/c9-3-1(7(13)14)5(11)6(12)2(4(3)10)8(15)16/h(H,13,14)(H,15,16)
InChIKeyIFQOQJVOFGOGKV-UHFFFAOYSA-N
XLogP2.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.55
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,5,6-pentafluoro(13C)benzoic acid
CID 171380486
ethane;2,3,5,6-tetrafluoroterephthalic acid
CID 142538632
alumane;2,3,4,5,6-pentafluorobenzoic acid
CID 175014450
cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid)
CID 135046490
2-chloro-4,5,6-trifluoro-3-methylbenzoic acid
CID 90460489
2,3,5,6-tetrachloro-4-fluorobenzoic acid
CID 142663353
magnesium;2,3,4,5,6-pentafluorobenzoic acid;chloride
CID 173268158
2,3,5-trichloro-6-fluorobenzoic acid
CID 142663386
1,3,4,5,6,8-hexafluoronaphthalene-2,7-dicarboxylic acid
CID 139985877
mercury;3,4,5,6-tetrafluorophthalic acid
CID 87844638
2,4-dichloro-3,6-difluorobenzoic acid
CID 142663367
5-bromo-2-chloro-6-fluoro-3-methylbenzoic acid
CID 118456895

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,5,6-trifluoroterephthalic acid?
The IUPAC name of 2-chloro-3,5,6-trifluoroterephthalic acid (CID 87123234) is 2-chloro-3,5,6-trifluoroterephthalic acid.
What is the SMILES notation for 2-chloro-3,5,6-trifluoroterephthalic acid?
The canonical SMILES for 2-chloro-3,5,6-trifluoroterephthalic acid is O=C(O)c1c(F)c(F)c(C(=O)O)c(Cl)c1F.
What is the InChIKey of 2-chloro-3,5,6-trifluoroterephthalic acid?
The InChIKey is IFQOQJVOFGOGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2ClF3O4/c9-3-1(7(13)14)5(11)6(12)2(4(3)10)8(15)16/h(H,13,14)(H,15,16).
What are the key properties of 2-chloro-3,5,6-trifluoroterephthalic acid?
2-chloro-3,5,6-trifluoroterephthalic acid has a molecular weight of 254.55 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,5,6-trifluoroterephthalic acid is sourced from PubChem (CID 87123234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).