2-methyl-4-phenylmethoxy-5-(2,2,2-trifluoroethyl)benzoic acid

C17H15F3O3 — CID 174322847

IUPAC2-methyl-4-phenylmethoxy-5-(2,2,2-trifluoroethyl)benzoic acid
SMILESCc1cc(OCc2ccccc2)c(CC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C17H15F3O3/c1-11-7-15(23-10-12-5-3-2-4-6-12)13(9-17(18,19)20)8-14(11)16(21)22/h2-8H,9-10H2,1H3,(H,21,22)
InChIKeyNYQNLGGGWCCKMD-UHFFFAOYSA-N
MW324.30 g/mol
LogP4.38
Rot. Bonds5

About 2-methyl-4-phenylmethoxy-5-(2,2,2-trifluoroethyl)benzoic acid

2-methyl-4-phenylmethoxy-5-(2,2,2-trifluoroethyl)benzoic acid (PubChem CID 174322847) has the molecular formula C17H15F3O3 and a molecular weight of 324.30 g/mol. Its IUPAC name is 2-methyl-4-phenylmethoxy-5-(2,2,2-trifluoroethyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-phenylmethoxy-5-(2,2,2-trifluoroethyl)benzoic acid
PubChem CID174322847
Molecular FormulaC17H15F3O3
Molecular Weight324.30 g/mol
Exact Mass324.10
IUPAC Name2-methyl-4-phenylmethoxy-5-(2,2,2-trifluoroethyl)benzoic acid
SMILESCc1cc(OCc2ccccc2)c(CC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C17H15F3O3/c1-11-7-15(23-10-12-5-3-2-4-6-12)13(9-17(18,19)20)8-14(11)16(21)22/h2-8H,9-10H2,1H3,(H,21,22)
InChIKeyNYQNLGGGWCCKMD-UHFFFAOYSA-N
XLogP4.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
2-fluoro-5-methyl-4-phenylmethoxybenzoic acid
CID 163198021
2-bromo-5-methyl-4-phenylmethoxybenzoic acid
CID 151110927
3-fluoro-4-methyl-5-phenylmethoxybenzoic acid
CID 67217575
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
3-hydroxy-2-methyl-4,5-bis(phenylmethoxy)benzoic acid
CID 175815077
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
3-(hydroxymethyl)-4-phenylmethoxybenzoic acid
CID 90442233
5-fluoro-2-methoxy-4-phenylmethoxybenzoic acid
CID 16754043
8-methyl-4-phenylmethoxynaphthalene-2-carboxylic acid
CID 118562139
2-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]benzoic acid
CID 68869462
3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid
CID 91883693

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenylmethoxy-5-(2,2,2-trifluoroethyl)benzoic acid?
The IUPAC name of 2-methyl-4-phenylmethoxy-5-(2,2,2-trifluoroethyl)benzoic acid (CID 174322847) is 2-methyl-4-phenylmethoxy-5-(2,2,2-trifluoroethyl)benzoic acid.
What is the SMILES notation for 2-methyl-4-phenylmethoxy-5-(2,2,2-trifluoroethyl)benzoic acid?
The canonical SMILES for 2-methyl-4-phenylmethoxy-5-(2,2,2-trifluoroethyl)benzoic acid is Cc1cc(OCc2ccccc2)c(CC(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-methyl-4-phenylmethoxy-5-(2,2,2-trifluoroethyl)benzoic acid?
The InChIKey is NYQNLGGGWCCKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O3/c1-11-7-15(23-10-12-5-3-2-4-6-12)13(9-17(18,19)20)8-14(11)16(21)22/h2-8H,9-10H2,1H3,(H,21,22).
What are the key properties of 2-methyl-4-phenylmethoxy-5-(2,2,2-trifluoroethyl)benzoic acid?
2-methyl-4-phenylmethoxy-5-(2,2,2-trifluoroethyl)benzoic acid has a molecular weight of 324.30 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenylmethoxy-5-(2,2,2-trifluoroethyl)benzoic acid is sourced from PubChem (CID 174322847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).