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

C16H13F3O3 — CID 117220530

IUPAC2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCc1cc(COc2ccc(C(F)(F)F)cc2)ccc1C(=O)O
InChIInChI=1S/C16H13F3O3/c1-10-8-11(2-7-14(10)15(20)21)9-22-13-5-3-12(4-6-13)16(17,18)19/h2-8H,9H2,1H3,(H,20,21)
InChIKeyQDNHSMKUSIWTHO-UHFFFAOYSA-N
MW310.27 g/mol
LogP4.29
Rot. Bonds4

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

2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid (PubChem CID 117220530) has the molecular formula C16H13F3O3 and a molecular weight of 310.27 g/mol. Its IUPAC name is 2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid
PubChem CID117220530
Molecular FormulaC16H13F3O3
Molecular Weight310.27 g/mol
Exact Mass310.08
IUPAC Name2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCc1cc(COc2ccc(C(F)(F)F)cc2)ccc1C(=O)O
InChIInChI=1S/C16H13F3O3/c1-10-8-11(2-7-14(10)15(20)21)9-22-13-5-3-12(4-6-13)16(17,18)19/h2-8H,9H2,1H3,(H,20,21)
InChIKeyQDNHSMKUSIWTHO-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-[(4-fluorophenoxy)methyl]-2-methylbenzoic acid
CID 117220532
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
2-methyl-5-[1-[4-(trifluoromethyl)phenyl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]sulfonylbenzoic acid
CID 87913781
2-[(4-methylphenoxy)methyl]-5-(trifluoromethyl)benzoic acid
CID 117221220
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluorobenzoic acid
CID 22314504
2-methyl-4-(2,2,2-trifluoroethoxymethoxy)benzoic acid
CID 107671114
3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoic acid
CID 146593712
1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509643
2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 63499677
2-fluoro-5-[(3-fluoro-4-methylphenoxy)methyl]benzoic acid
CID 107881304
2-fluoro-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid
CID 106698429
2-amino-5-[[4-(trifluoromethyl)phenoxy]methyl]phenol
CID 117220491

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid (CID 117220530) is 2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid is Cc1cc(COc2ccc(C(F)(F)F)cc2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The InChIKey is QDNHSMKUSIWTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O3/c1-10-8-11(2-7-14(10)15(20)21)9-22-13-5-3-12(4-6-13)16(17,18)19/h2-8H,9H2,1H3,(H,20,21).
What are the key properties of 2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid?
2-methyl-4-[[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 2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 117220530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).