3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoic acid

C13H4Cl5FO2 — CID 134620174

IUPAC3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(F)c1
InChIInChI=1S/C13H4Cl5FO2/c14-8-7(9(15)11(17)12(18)10(8)16)5-2-1-4(13(20)21)3-6(5)19/h1-3H,(H,20,21)
InChIKeyVYNFYNNCAOYEJF-UHFFFAOYSA-N
MW388.44 g/mol
LogP6.46
Rot. Bonds2

About 3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoic acid

3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoic acid (PubChem CID 134620174) has the molecular formula C13H4Cl5FO2 and a molecular weight of 388.44 g/mol. Its IUPAC name is 3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoic acid
PubChem CID134620174
Molecular FormulaC13H4Cl5FO2
Molecular Weight388.44 g/mol
Exact Mass385.86
IUPAC Name3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(F)c1
InChIInChI=1S/C13H4Cl5FO2/c14-8-7(9(15)11(17)12(18)10(8)16)5-2-1-4(13(20)21)3-6(5)19/h1-3H,(H,20,21)
InChIKeyVYNFYNNCAOYEJF-UHFFFAOYSA-N
XLogP6.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.44
LogP ≤ 56.46
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

4-(2,6-dichlorophenyl)-3-fluorobenzoic acid
CID 119008734
4-(2,4-dichlorophenyl)-3-fluorobenzoic acid
CID 53211306
4-chloro-3-fluorobenzoic acid
CID 2736536
4-(2-chloro-4-methylphenyl)-3-fluorobenzoic acid
CID 53226619
4-(3-chloro-5-fluorophenyl)-3-fluorobenzoic acid
CID 53226890
3-fluoro-4-(4-fluoro-2,6-dimethylphenyl)benzoic acid
CID 106879243
4-(2,6-difluoro-3-methylphenyl)-3-fluorobenzoic acid
CID 82822983
3-fluoro-4-(2,4,5-trifluorophenyl)benzoic acid
CID 115503073
4-(3-chloro-2-pyridinyl)-3-fluorobenzoic acid
CID 69201249
4-(4-carboxy-2-chlorophenyl)-3-chlorobenzoic acid;dihydrochloride
CID 67933510
3,4-dichloro-5-fluorobenzoic acid
CID 50997844
4-(4-aminophenyl)-3-fluorobenzoic acid
CID 166791377

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoic acid?
The IUPAC name of 3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoic acid (CID 134620174) is 3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoic acid is O=C(O)c1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(F)c1.
What is the InChIKey of 3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoic acid?
The InChIKey is VYNFYNNCAOYEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4Cl5FO2/c14-8-7(9(15)11(17)12(18)10(8)16)5-2-1-4(13(20)21)3-6(5)19/h1-3H,(H,20,21).
What are the key properties of 3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoic acid?
3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoic acid has a molecular weight of 388.44 g/mol, XLogP of 6.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoic acid is sourced from PubChem (CID 134620174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).