2-phenyl-5-(trichloromethyl)benzoic acid

C14H9Cl3O2 — CID 23067879

IUPAC2-phenyl-5-(trichloromethyl)benzoic acid
SMILESO=C(O)c1cc(C(Cl)(Cl)Cl)ccc1-c1ccccc1
InChIInChI=1S/C14H9Cl3O2/c15-14(16,17)10-6-7-11(12(8-10)13(18)19)9-4-2-1-3-5-9/h1-8H,(H,18,19)
InChIKeyVGFYVIKZUZSTNA-UHFFFAOYSA-N
MW315.58 g/mol
LogP4.88
Rot. Bonds2

About 2-phenyl-5-(trichloromethyl)benzoic acid

2-phenyl-5-(trichloromethyl)benzoic acid (PubChem CID 23067879) has the molecular formula C14H9Cl3O2 and a molecular weight of 315.58 g/mol. Its IUPAC name is 2-phenyl-5-(trichloromethyl)benzoic acid.

Molecular Properties

Compound Name2-phenyl-5-(trichloromethyl)benzoic acid
PubChem CID23067879
Molecular FormulaC14H9Cl3O2
Molecular Weight315.58 g/mol
Exact Mass313.97
IUPAC Name2-phenyl-5-(trichloromethyl)benzoic acid
SMILESO=C(O)c1cc(C(Cl)(Cl)Cl)ccc1-c1ccccc1
InChIInChI=1S/C14H9Cl3O2/c15-14(16,17)10-6-7-11(12(8-10)13(18)19)9-4-2-1-3-5-9/h1-8H,(H,18,19)
InChIKeyVGFYVIKZUZSTNA-UHFFFAOYSA-N
XLogP4.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.58
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-(trichloromethyl)benzoic acid?
The IUPAC name of 2-phenyl-5-(trichloromethyl)benzoic acid (CID 23067879) is 2-phenyl-5-(trichloromethyl)benzoic acid.
What is the SMILES notation for 2-phenyl-5-(trichloromethyl)benzoic acid?
The canonical SMILES for 2-phenyl-5-(trichloromethyl)benzoic acid is O=C(O)c1cc(C(Cl)(Cl)Cl)ccc1-c1ccccc1.
What is the InChIKey of 2-phenyl-5-(trichloromethyl)benzoic acid?
The InChIKey is VGFYVIKZUZSTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3O2/c15-14(16,17)10-6-7-11(12(8-10)13(18)19)9-4-2-1-3-5-9/h1-8H,(H,18,19).
What are the key properties of 2-phenyl-5-(trichloromethyl)benzoic acid?
2-phenyl-5-(trichloromethyl)benzoic acid has a molecular weight of 315.58 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-(trichloromethyl)benzoic acid is sourced from PubChem (CID 23067879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).