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

C16H13F3O3 — CID 117219656

IUPAC3-methyl-4-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3O3/c1-10-7-11(15(20)21)5-6-12(10)9-22-14-4-2-3-13(8-14)16(17,18)19/h2-8H,9H2,1H3,(H,20,21)
InChIKeyYDLQZDMAZAAUBD-UHFFFAOYSA-N
MW310.27 g/mol
LogP4.29
Rot. Bonds4

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

3-methyl-4-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid (PubChem CID 117219656) has the molecular formula C16H13F3O3 and a molecular weight of 310.27 g/mol. Its IUPAC name is 3-methyl-4-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid
PubChem CID117219656
Molecular FormulaC16H13F3O3
Molecular Weight310.27 g/mol
Exact Mass310.08
IUPAC Name3-methyl-4-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3O3/c1-10-7-11(15(20)21)5-6-12(10)9-22-14-4-2-3-13(8-14)16(17,18)19/h2-8H,9H2,1H3,(H,20,21)
InChIKeyYDLQZDMAZAAUBD-UHFFFAOYSA-N
XLogP4.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[3-(hydroxymethyl)phenoxy]methyl]-3-methylbenzoic acid
CID 114485771
2-hydroxy-5-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 11723882
5-methyl-4-[[3-[3-(trifluoromethyl)phenyl]phenoxy]methyl]furan-2-carboxylic acid
CID 18444604
4-[(4-ethylphenoxy)methyl]-3-methylbenzoic acid
CID 114485685
4-[(3-fluorophenoxy)methyl]-3-methylbenzamide
CID 114486229
3-hydroxy-4-[(3-methylphenoxy)methyl]benzoic acid
CID 117219662
2-[[3-(trifluoromethyl)phenoxy]methyl]phenol
CID 117221120
5-[[3-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylic acid
CID 71150981
1-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-5-carboxylic acid
CID 117215965
3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid
CID 91883693
2-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazole-5-carboxylic acid
CID 117187952
4-[(2,4-dimethylphenyl)methoxy]benzoic acid
CID 131881242

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 3-methyl-4-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid (CID 117219656) is 3-methyl-4-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-methyl-4-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid is Cc1cc(C(=O)O)ccc1COc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-4-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The InChIKey is YDLQZDMAZAAUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O3/c1-10-7-11(15(20)21)5-6-12(10)9-22-14-4-2-3-13(8-14)16(17,18)19/h2-8H,9H2,1H3,(H,20,21).
What are the key properties of 3-methyl-4-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid?
3-methyl-4-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid has a molecular weight of 310.27 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 117219656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).