3-methyl-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid

C17H15F3O3 — CID 155154251

IUPAC3-methyl-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCc1cc(COc2ccc(C(F)(F)F)cc2C)cc(C(=O)O)c1
InChIInChI=1S/C17H15F3O3/c1-10-5-12(8-13(6-10)16(21)22)9-23-15-4-3-14(7-11(15)2)17(18,19)20/h3-8H,9H2,1-2H3,(H,21,22)
InChIKeyDETLVKOXLCNRCJ-UHFFFAOYSA-N
MW324.30 g/mol
LogP4.60
Rot. Bonds4

About 3-methyl-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid

3-methyl-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid (PubChem CID 155154251) has the molecular formula C17H15F3O3 and a molecular weight of 324.30 g/mol. Its IUPAC name is 3-methyl-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid
PubChem CID155154251
Molecular FormulaC17H15F3O3
Molecular Weight324.30 g/mol
Exact Mass324.10
IUPAC Name3-methyl-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCc1cc(COc2ccc(C(F)(F)F)cc2C)cc(C(=O)O)c1
InChIInChI=1S/C17H15F3O3/c1-10-5-12(8-13(6-10)16(21)22)9-23-15-4-3-14(7-11(15)2)17(18,19)20/h3-8H,9H2,1-2H3,(H,21,22)
InChIKeyDETLVKOXLCNRCJ-UHFFFAOYSA-N
XLogP4.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 3-methyl-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid (CID 155154251) is 3-methyl-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-methyl-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-methyl-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid is Cc1cc(COc2ccc(C(F)(F)F)cc2C)cc(C(=O)O)c1.
What is the InChIKey of 3-methyl-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The InChIKey is DETLVKOXLCNRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O3/c1-10-5-12(8-13(6-10)16(21)22)9-23-15-4-3-14(7-11(15)2)17(18,19)20/h3-8H,9H2,1-2H3,(H,21,22).
What are the key properties of 3-methyl-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid?
3-methyl-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid has a molecular weight of 324.30 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 155154251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).