2,4-dimethyl-5-[4-(trifluoromethyl)-3-pyridinyl]benzoic acid

C15H12F3NO2 — CID 107515751

IUPAC2,4-dimethyl-5-[4-(trifluoromethyl)-3-pyridinyl]benzoic acid
SMILESCc1cc(C)c(-c2cnccc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C15H12F3NO2/c1-8-5-9(2)11(14(20)21)6-10(8)12-7-19-4-3-13(12)15(16,17)18/h3-7H,1-2H3,(H,20,21)
InChIKeyOBBPOWAUJOPSFW-UHFFFAOYSA-N
MW295.26 g/mol
LogP4.08
Rot. Bonds2

About 2,4-dimethyl-5-[4-(trifluoromethyl)-3-pyridinyl]benzoic acid

2,4-dimethyl-5-[4-(trifluoromethyl)-3-pyridinyl]benzoic acid (PubChem CID 107515751) has the molecular formula C15H12F3NO2 and a molecular weight of 295.26 g/mol. Its IUPAC name is 2,4-dimethyl-5-[4-(trifluoromethyl)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-[4-(trifluoromethyl)-3-pyridinyl]benzoic acid
PubChem CID107515751
Molecular FormulaC15H12F3NO2
Molecular Weight295.26 g/mol
Exact Mass295.08
IUPAC Name2,4-dimethyl-5-[4-(trifluoromethyl)-3-pyridinyl]benzoic acid
SMILESCc1cc(C)c(-c2cnccc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C15H12F3NO2/c1-8-5-9(2)11(14(20)21)6-10(8)12-7-19-4-3-13(12)15(16,17)18/h3-7H,1-2H3,(H,20,21)
InChIKeyOBBPOWAUJOPSFW-UHFFFAOYSA-N
XLogP4.08
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[4-(trifluoromethyl)-3-pyridinyl]benzoic acid?
The IUPAC name of 2,4-dimethyl-5-[4-(trifluoromethyl)-3-pyridinyl]benzoic acid (CID 107515751) is 2,4-dimethyl-5-[4-(trifluoromethyl)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 2,4-dimethyl-5-[4-(trifluoromethyl)-3-pyridinyl]benzoic acid?
The canonical SMILES for 2,4-dimethyl-5-[4-(trifluoromethyl)-3-pyridinyl]benzoic acid is Cc1cc(C)c(-c2cnccc2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2,4-dimethyl-5-[4-(trifluoromethyl)-3-pyridinyl]benzoic acid?
The InChIKey is OBBPOWAUJOPSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2/c1-8-5-9(2)11(14(20)21)6-10(8)12-7-19-4-3-13(12)15(16,17)18/h3-7H,1-2H3,(H,20,21).
What are the key properties of 2,4-dimethyl-5-[4-(trifluoromethyl)-3-pyridinyl]benzoic acid?
2,4-dimethyl-5-[4-(trifluoromethyl)-3-pyridinyl]benzoic acid has a molecular weight of 295.26 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[4-(trifluoromethyl)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 107515751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).