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

C16H13F3O3 — CID 155153941

IUPAC3-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCc1cc(C(F)(F)F)ccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H13F3O3/c1-10-7-13(16(17,18)19)5-6-14(10)22-9-11-3-2-4-12(8-11)15(20)21/h2-8H,9H2,1H3,(H,20,21)
InChIKeyKHHWMTMFPGAZQM-UHFFFAOYSA-N
MW310.27 g/mol
LogP4.29
Rot. Bonds4

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

3-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid (PubChem CID 155153941) has the molecular formula C16H13F3O3 and a molecular weight of 310.27 g/mol. Its IUPAC name is 3-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid
PubChem CID155153941
Molecular FormulaC16H13F3O3
Molecular Weight310.27 g/mol
Exact Mass310.08
IUPAC Name3-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCc1cc(C(F)(F)F)ccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C16H13F3O3/c1-10-7-13(16(17,18)19)5-6-14(10)22-9-11-3-2-4-12(8-11)15(20)21/h2-8H,9H2,1H3,(H,20,21)
InChIKeyKHHWMTMFPGAZQM-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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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid (CID 155153941) is 3-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid is Cc1cc(C(F)(F)F)ccc1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The InChIKey is KHHWMTMFPGAZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O3/c1-10-7-13(16(17,18)19)5-6-14(10)22-9-11-3-2-4-12(8-11)15(20)21/h2-8H,9H2,1H3,(H,20,21).
What are the key properties of 3-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid?
3-[[2-methyl-4-(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-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 155153941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).