2-methyl-5-(2,3,4-trifluorophenyl)benzoic acid

C14H9F3O2 — CID 65309587

IUPAC2-methyl-5-(2,3,4-trifluorophenyl)benzoic acid
SMILESCc1ccc(-c2ccc(F)c(F)c2F)cc1C(=O)O
InChIInChI=1S/C14H9F3O2/c1-7-2-3-8(6-10(7)14(18)19)9-4-5-11(15)13(17)12(9)16/h2-6H,1H3,(H,18,19)
InChIKeyAGIGFKUHLJPEHP-UHFFFAOYSA-N
MW266.22 g/mol
LogP3.78
Rot. Bonds2

About 2-methyl-5-(2,3,4-trifluorophenyl)benzoic acid

2-methyl-5-(2,3,4-trifluorophenyl)benzoic acid (PubChem CID 65309587) has the molecular formula C14H9F3O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is 2-methyl-5-(2,3,4-trifluorophenyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-5-(2,3,4-trifluorophenyl)benzoic acid
PubChem CID65309587
Molecular FormulaC14H9F3O2
Molecular Weight266.22 g/mol
Exact Mass266.06
IUPAC Name2-methyl-5-(2,3,4-trifluorophenyl)benzoic acid
SMILESCc1ccc(-c2ccc(F)c(F)c2F)cc1C(=O)O
InChIInChI=1S/C14H9F3O2/c1-7-2-3-8(6-10(7)14(18)19)9-4-5-11(15)13(17)12(9)16/h2-6H,1H3,(H,18,19)
InChIKeyAGIGFKUHLJPEHP-UHFFFAOYSA-N
XLogP3.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2,3,4-trifluorophenyl)benzoic acid?
The IUPAC name of 2-methyl-5-(2,3,4-trifluorophenyl)benzoic acid (CID 65309587) is 2-methyl-5-(2,3,4-trifluorophenyl)benzoic acid.
What is the SMILES notation for 2-methyl-5-(2,3,4-trifluorophenyl)benzoic acid?
The canonical SMILES for 2-methyl-5-(2,3,4-trifluorophenyl)benzoic acid is Cc1ccc(-c2ccc(F)c(F)c2F)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-(2,3,4-trifluorophenyl)benzoic acid?
The InChIKey is AGIGFKUHLJPEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O2/c1-7-2-3-8(6-10(7)14(18)19)9-4-5-11(15)13(17)12(9)16/h2-6H,1H3,(H,18,19).
What are the key properties of 2-methyl-5-(2,3,4-trifluorophenyl)benzoic acid?
2-methyl-5-(2,3,4-trifluorophenyl)benzoic acid has a molecular weight of 266.22 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2,3,4-trifluorophenyl)benzoic acid is sourced from PubChem (CID 65309587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).