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

C16H13F3O3 — CID 117221220

IUPAC2-[(4-methylphenoxy)methyl]-5-(trifluoromethyl)benzoic acid
SMILESCc1ccc(OCc2ccc(C(F)(F)F)cc2C(=O)O)cc1
InChIInChI=1S/C16H13F3O3/c1-10-2-6-13(7-3-10)22-9-11-4-5-12(16(17,18)19)8-14(11)15(20)21/h2-8H,9H2,1H3,(H,20,21)
InChIKeyWTIFTWSPFJLVEP-UHFFFAOYSA-N
MW310.27 g/mol
LogP4.29
Rot. Bonds4

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

2-[(4-methylphenoxy)methyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 117221220) has the molecular formula C16H13F3O3 and a molecular weight of 310.27 g/mol. Its IUPAC name is 2-[(4-methylphenoxy)methyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(4-methylphenoxy)methyl]-5-(trifluoromethyl)benzoic acid
PubChem CID117221220
Molecular FormulaC16H13F3O3
Molecular Weight310.27 g/mol
Exact Mass310.08
IUPAC Name2-[(4-methylphenoxy)methyl]-5-(trifluoromethyl)benzoic acid
SMILESCc1ccc(OCc2ccc(C(F)(F)F)cc2C(=O)O)cc1
InChIInChI=1S/C16H13F3O3/c1-10-2-6-13(7-3-10)22-9-11-4-5-12(16(17,18)19)8-14(11)15(20)21/h2-8H,9H2,1H3,(H,20,21)
InChIKeyWTIFTWSPFJLVEP-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

Analyze 2-[(4-methylphenoxy)methyl]-5-(trifluoromethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-fluoro-2-[(4-methylphenoxy)methyl]benzoic acid
CID 63292702
2-[(4-methylphenoxy)methyl]-5-(trifluoromethyl)phenol
CID 117221211
3-fluoro-4-[(4-methylphenoxy)methyl]benzoic acid
CID 63073092
2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 117220530
2-(chloromethyl)-5-(trifluoromethyl)benzoic acid
CID 91883386
2-[(3-fluorophenoxy)methyl]-5-methylbenzoic acid
CID 117221147
2-hydroxy-5-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 11723882
4-[(2,4-dimethylphenyl)methoxy]benzoic acid
CID 131881242
2-[(4-hydroxyphenoxy)methyl]-5-(trifluoromethyl)phenol
CID 117221218
tert-butyl 2-[[4-[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]phenoxy]methyl]-5-(trifluoromethyl)benzoate
CID 140521248
3-methyl-4-[[3-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 117219656
5-fluoro-2-[(6-methyl-3-pyridinyl)oxymethyl]benzoic acid
CID 55173092

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenoxy)methyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(4-methylphenoxy)methyl]-5-(trifluoromethyl)benzoic acid (CID 117221220) is 2-[(4-methylphenoxy)methyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(4-methylphenoxy)methyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(4-methylphenoxy)methyl]-5-(trifluoromethyl)benzoic acid is Cc1ccc(OCc2ccc(C(F)(F)F)cc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-methylphenoxy)methyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is WTIFTWSPFJLVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O3/c1-10-2-6-13(7-3-10)22-9-11-4-5-12(16(17,18)19)8-14(11)15(20)21/h2-8H,9H2,1H3,(H,20,21).
What are the key properties of 2-[(4-methylphenoxy)methyl]-5-(trifluoromethyl)benzoic acid?
2-[(4-methylphenoxy)methyl]-5-(trifluoromethyl)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 2-[(4-methylphenoxy)methyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 117221220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).