4-chloro-2,3,5,6-tetrafluorobenzoic acid

C7HClF4O2 — CID 11009727

IUPAC4-chloro-2,3,5,6-tetrafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(Cl)c(F)c1F
InChIInChI=1S/C7HClF4O2/c8-2-5(11)3(9)1(7(13)14)4(10)6(2)12/h(H,13,14)
InChIKeyZFQCNEAYPFEVPZ-UHFFFAOYSA-N
MW228.53 g/mol
LogP2.59
Rot. Bonds1

About 4-chloro-2,3,5,6-tetrafluorobenzoic acid

4-chloro-2,3,5,6-tetrafluorobenzoic acid (PubChem CID 11009727) has the molecular formula C7HClF4O2 and a molecular weight of 228.53 g/mol. Its IUPAC name is 4-chloro-2,3,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Name4-chloro-2,3,5,6-tetrafluorobenzoic acid
PubChem CID11009727
Molecular FormulaC7HClF4O2
Molecular Weight228.53 g/mol
Exact Mass227.96
IUPAC Name4-chloro-2,3,5,6-tetrafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(Cl)c(F)c1F
InChIInChI=1S/C7HClF4O2/c8-2-5(11)3(9)1(7(13)14)4(10)6(2)12/h(H,13,14)
InChIKeyZFQCNEAYPFEVPZ-UHFFFAOYSA-N
XLogP2.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.53
LogP ≤ 52.59
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

Pentafluorobenzoic acid
CID 11770
4-Chloro-2-fluorobenzoic acid
CID 99152
2-Chloro-4,5-difluorobenzoic acid
CID 737171
4-Chloro-2,5-difluorobenzoic acid
CID 2733274
3-Chloro-2,4,5-trifluorobenzoic Acid
CID 2734269
3-Chloro-2,4-difluorobenzoic acid
CID 2773532
4-Chloro-3-fluorobenzoic acid
CID 2736536
3-Chloro-2,6-difluorobenzoic acid
CID 2773534
2,3,5,6-Tetrafluoro-4-iodobenzoic acid
CID 86089259
2-Chloro-3,6-difluorobenzoic acid
CID 2773530
5-Chloro-2,4-difluorobenzoic acid
CID 14876417
4-Chloro-2,3-difluorobenzoic acid
CID 14949362

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,3,5,6-tetrafluorobenzoic acid?
The IUPAC name of 4-chloro-2,3,5,6-tetrafluorobenzoic acid (CID 11009727) is 4-chloro-2,3,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for 4-chloro-2,3,5,6-tetrafluorobenzoic acid?
The canonical SMILES for 4-chloro-2,3,5,6-tetrafluorobenzoic acid is O=C(O)c1c(F)c(F)c(Cl)c(F)c1F.
What is the InChIKey of 4-chloro-2,3,5,6-tetrafluorobenzoic acid?
The InChIKey is ZFQCNEAYPFEVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HClF4O2/c8-2-5(11)3(9)1(7(13)14)4(10)6(2)12/h(H,13,14).
What are the key properties of 4-chloro-2,3,5,6-tetrafluorobenzoic acid?
4-chloro-2,3,5,6-tetrafluorobenzoic acid has a molecular weight of 228.53 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,3,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 11009727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).