3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-methylbenzoic acid

C16H12ClF3O4 — CID 155153790

IUPAC3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-methylbenzoic acid
SMILESCc1cc(COc2ccc(OC(F)(F)F)cc2Cl)cc(C(=O)O)c1
InChIInChI=1S/C16H12ClF3O4/c1-9-4-10(6-11(5-9)15(21)22)8-23-14-3-2-12(7-13(14)17)24-16(18,19)20/h2-7H,8H2,1H3,(H,21,22)
InChIKeyGWKSBYDIISKREG-UHFFFAOYSA-N
MW360.72 g/mol
LogP4.82
Rot. Bonds5

About 3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-methylbenzoic acid

3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-methylbenzoic acid (PubChem CID 155153790) has the molecular formula C16H12ClF3O4 and a molecular weight of 360.72 g/mol. Its IUPAC name is 3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-methylbenzoic acid
PubChem CID155153790
Molecular FormulaC16H12ClF3O4
Molecular Weight360.72 g/mol
Exact Mass360.04
IUPAC Name3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-methylbenzoic acid
SMILESCc1cc(COc2ccc(OC(F)(F)F)cc2Cl)cc(C(=O)O)c1
InChIInChI=1S/C16H12ClF3O4/c1-9-4-10(6-11(5-9)15(21)22)8-23-14-3-2-12(7-13(14)17)24-16(18,19)20/h2-7H,8H2,1H3,(H,21,22)
InChIKeyGWKSBYDIISKREG-UHFFFAOYSA-N
XLogP4.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.72
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-methylbenzoic acid?
The IUPAC name of 3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-methylbenzoic acid (CID 155153790) is 3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-methylbenzoic acid.
What is the SMILES notation for 3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-methylbenzoic acid?
The canonical SMILES for 3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-methylbenzoic acid is Cc1cc(COc2ccc(OC(F)(F)F)cc2Cl)cc(C(=O)O)c1.
What is the InChIKey of 3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-methylbenzoic acid?
The InChIKey is GWKSBYDIISKREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3O4/c1-9-4-10(6-11(5-9)15(21)22)8-23-14-3-2-12(7-13(14)17)24-16(18,19)20/h2-7H,8H2,1H3,(H,21,22).
What are the key properties of 3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-methylbenzoic acid?
3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-methylbenzoic acid has a molecular weight of 360.72 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-methylbenzoic acid is sourced from PubChem (CID 155153790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).