2-(3,4-dichlorophenyl)-4-fluorobenzoic acid

C13H7Cl2FO2 — CID 16768888

IUPAC2-(3,4-dichlorophenyl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H7Cl2FO2/c14-11-4-1-7(5-12(11)15)10-6-8(16)2-3-9(10)13(17)18/h1-6H,(H,17,18)
InChIKeyBHRKWBJOCFPXBN-UHFFFAOYSA-N
MW285.10 g/mol
LogP4.50
Rot. Bonds2

About 2-(3,4-dichlorophenyl)-4-fluorobenzoic acid

2-(3,4-dichlorophenyl)-4-fluorobenzoic acid (PubChem CID 16768888) has the molecular formula C13H7Cl2FO2 and a molecular weight of 285.10 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-4-fluorobenzoic acid
PubChem CID16768888
Molecular FormulaC13H7Cl2FO2
Molecular Weight285.10 g/mol
Exact Mass283.98
IUPAC Name2-(3,4-dichlorophenyl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H7Cl2FO2/c14-11-4-1-7(5-12(11)15)10-6-8(16)2-3-9(10)13(17)18/h1-6H,(H,17,18)
InChIKeyBHRKWBJOCFPXBN-UHFFFAOYSA-N
XLogP4.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.10
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-4-fluorobenzoic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-4-fluorobenzoic acid (CID 16768888) is 2-(3,4-dichlorophenyl)-4-fluorobenzoic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-4-fluorobenzoic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-4-fluorobenzoic acid is O=C(O)c1ccc(F)cc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-4-fluorobenzoic acid?
The InChIKey is BHRKWBJOCFPXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2FO2/c14-11-4-1-7(5-12(11)15)10-6-8(16)2-3-9(10)13(17)18/h1-6H,(H,17,18).
What are the key properties of 2-(3,4-dichlorophenyl)-4-fluorobenzoic acid?
2-(3,4-dichlorophenyl)-4-fluorobenzoic acid has a molecular weight of 285.10 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-4-fluorobenzoic acid is sourced from PubChem (CID 16768888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).