10-methyl-3-(2,3,4-trifluorophenyl)-9H-acridine-9-carboxylic acid

C21H14F3NO2 — CID 68815107

IUPAC10-methyl-3-(2,3,4-trifluorophenyl)-9H-acridine-9-carboxylic acid
SMILESCN1c2ccccc2C(C(=O)O)c2ccc(-c3ccc(F)c(F)c3F)cc21
InChIInChI=1S/C21H14F3NO2/c1-25-16-5-3-2-4-13(16)18(21(26)27)14-7-6-11(10-17(14)25)12-8-9-15(22)20(24)19(12)23/h2-10,18H,1H3,(H,26,27)
InChIKeyDETYATGWFWOCNG-UHFFFAOYSA-N
MW369.34 g/mol
LogP5.07
Rot. Bonds2

About 10-methyl-3-(2,3,4-trifluorophenyl)-9H-acridine-9-carboxylic acid

10-methyl-3-(2,3,4-trifluorophenyl)-9H-acridine-9-carboxylic acid (PubChem CID 68815107) has the molecular formula C21H14F3NO2 and a molecular weight of 369.34 g/mol. Its IUPAC name is 10-methyl-3-(2,3,4-trifluorophenyl)-9H-acridine-9-carboxylic acid.

Molecular Properties

Compound Name10-methyl-3-(2,3,4-trifluorophenyl)-9H-acridine-9-carboxylic acid
PubChem CID68815107
Molecular FormulaC21H14F3NO2
Molecular Weight369.34 g/mol
Exact Mass369.10
IUPAC Name10-methyl-3-(2,3,4-trifluorophenyl)-9H-acridine-9-carboxylic acid
SMILESCN1c2ccccc2C(C(=O)O)c2ccc(-c3ccc(F)c(F)c3F)cc21
InChIInChI=1S/C21H14F3NO2/c1-25-16-5-3-2-4-13(16)18(21(26)27)14-7-6-11(10-17(14)25)12-8-9-15(22)20(24)19(12)23/h2-10,18H,1H3,(H,26,27)
InChIKeyDETYATGWFWOCNG-UHFFFAOYSA-N
XLogP5.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.34
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 10-methyl-3-(2,3,4-trifluorophenyl)-9H-acridine-9-carboxylic acid?
The IUPAC name of 10-methyl-3-(2,3,4-trifluorophenyl)-9H-acridine-9-carboxylic acid (CID 68815107) is 10-methyl-3-(2,3,4-trifluorophenyl)-9H-acridine-9-carboxylic acid.
What is the SMILES notation for 10-methyl-3-(2,3,4-trifluorophenyl)-9H-acridine-9-carboxylic acid?
The canonical SMILES for 10-methyl-3-(2,3,4-trifluorophenyl)-9H-acridine-9-carboxylic acid is CN1c2ccccc2C(C(=O)O)c2ccc(-c3ccc(F)c(F)c3F)cc21.
What is the InChIKey of 10-methyl-3-(2,3,4-trifluorophenyl)-9H-acridine-9-carboxylic acid?
The InChIKey is DETYATGWFWOCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3NO2/c1-25-16-5-3-2-4-13(16)18(21(26)27)14-7-6-11(10-17(14)25)12-8-9-15(22)20(24)19(12)23/h2-10,18H,1H3,(H,26,27).
What are the key properties of 10-methyl-3-(2,3,4-trifluorophenyl)-9H-acridine-9-carboxylic acid?
10-methyl-3-(2,3,4-trifluorophenyl)-9H-acridine-9-carboxylic acid has a molecular weight of 369.34 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-3-(2,3,4-trifluorophenyl)-9H-acridine-9-carboxylic acid is sourced from PubChem (CID 68815107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).