2,3,5,6-tetrachloro-4-fluorobenzoic acid

C7HCl4FO2 — CID 142663353

IUPAC2,3,5,6-tetrachloro-4-fluorobenzoic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(F)c(Cl)c1Cl
InChIInChI=1S/C7HCl4FO2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
InChIKeyXJYZQSNYOMCRQU-UHFFFAOYSA-N
MW277.89 g/mol
LogP4.14
Rot. Bonds1

About 2,3,5,6-tetrachloro-4-fluorobenzoic acid

2,3,5,6-tetrachloro-4-fluorobenzoic acid (PubChem CID 142663353) has the molecular formula C7HCl4FO2 and a molecular weight of 277.89 g/mol. Its IUPAC name is 2,3,5,6-tetrachloro-4-fluorobenzoic acid.

Molecular Properties

Compound Name2,3,5,6-tetrachloro-4-fluorobenzoic acid
PubChem CID142663353
Molecular FormulaC7HCl4FO2
Molecular Weight277.89 g/mol
Exact Mass275.87
IUPAC Name2,3,5,6-tetrachloro-4-fluorobenzoic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(F)c(Cl)c1Cl
InChIInChI=1S/C7HCl4FO2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
InChIKeyXJYZQSNYOMCRQU-UHFFFAOYSA-N
XLogP4.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.89
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3,5,6-trichlorobenzene-1,2,4-tricarboxylic acid
CID 13084164
2-chloro-3,5,6-trifluoroterephthalic acid
CID 87123234
2-chloro-4,5,6-trifluoro-3-methylbenzoic acid
CID 90460489
bis(3,4,5,6-tetrachlorophthalic acid);zirconium
CID 20995095
bis(3,4,5,6-tetrachlorophthalic acid);hydrate
CID 155487673
4-amino-2,3,5,6-tetrachlorobenzoic acid
CID 71436555
3-chloro-2,4,5-trifluoro-6-nitrosobenzoic acid
CID 90064454
2,3,5-trichloro-6-fluorobenzoic acid
CID 142663386
2,3,4,5,6-pentafluoro(13C)benzoic acid
CID 171380486
2,3,5,8-tetrachloronaphthalene-1,4,6,7-tetracarboxylic acid
CID 174715214
2,4-dichloro-3,6-difluorobenzoic acid
CID 142663367
ethane;2,3,5,6-tetrafluoroterephthalic acid
CID 142538632

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrachloro-4-fluorobenzoic acid?
The IUPAC name of 2,3,5,6-tetrachloro-4-fluorobenzoic acid (CID 142663353) is 2,3,5,6-tetrachloro-4-fluorobenzoic acid.
What is the SMILES notation for 2,3,5,6-tetrachloro-4-fluorobenzoic acid?
The canonical SMILES for 2,3,5,6-tetrachloro-4-fluorobenzoic acid is O=C(O)c1c(Cl)c(Cl)c(F)c(Cl)c1Cl.
What is the InChIKey of 2,3,5,6-tetrachloro-4-fluorobenzoic acid?
The InChIKey is XJYZQSNYOMCRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HCl4FO2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14).
What are the key properties of 2,3,5,6-tetrachloro-4-fluorobenzoic acid?
2,3,5,6-tetrachloro-4-fluorobenzoic acid has a molecular weight of 277.89 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrachloro-4-fluorobenzoic acid is sourced from PubChem (CID 142663353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).