2-methyl-4-(2,2,2-trifluoroethoxymethoxy)benzoic acid

C11H11F3O4 — CID 107671114

IUPAC2-methyl-4-(2,2,2-trifluoroethoxymethoxy)benzoic acid
SMILESCc1cc(OCOCC(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C11H11F3O4/c1-7-4-8(2-3-9(7)10(15)16)18-6-17-5-11(12,13)14/h2-4H,5-6H2,1H3,(H,15,16)
InChIKeyFVHAADIVLCNNFH-UHFFFAOYSA-N
MW264.20 g/mol
LogP2.61
Rot. Bonds5

About 2-methyl-4-(2,2,2-trifluoroethoxymethoxy)benzoic acid

2-methyl-4-(2,2,2-trifluoroethoxymethoxy)benzoic acid (PubChem CID 107671114) has the molecular formula C11H11F3O4 and a molecular weight of 264.20 g/mol. Its IUPAC name is 2-methyl-4-(2,2,2-trifluoroethoxymethoxy)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-(2,2,2-trifluoroethoxymethoxy)benzoic acid
PubChem CID107671114
Molecular FormulaC11H11F3O4
Molecular Weight264.20 g/mol
Exact Mass264.06
IUPAC Name2-methyl-4-(2,2,2-trifluoroethoxymethoxy)benzoic acid
SMILESCc1cc(OCOCC(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C11H11F3O4/c1-7-4-8(2-3-9(7)10(15)16)18-6-17-5-11(12,13)14/h2-4H,5-6H2,1H3,(H,15,16)
InChIKeyFVHAADIVLCNNFH-UHFFFAOYSA-N
XLogP2.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 117220530
4-(4,4-dimethylpent-2-ynoxy)-2-methylbenzoic acid
CID 114189750
2-[3-(2,2,2-trifluoroethoxymethoxy)phenyl]acetic acid
CID 106704428
4-(2-cyclobutylethoxy)-2-methylbenzoic acid
CID 106200438
4-[(1-hydroxycyclopentyl)methoxy]-2-methylbenzoic acid
CID 107671203
4-[(4-fluorophenoxy)methyl]-2-methylbenzoic acid
CID 117220532
5-ethoxy-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035342
2-methyl-4-(3-phenylpropoxy)benzoic acid
CID 81293485
4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61492538
3-(2,2,2-trifluoroethoxymethoxy)phenol
CID 106705299
4-(2-methoxyethoxy)-2-(trifluoromethyl)benzoic acid
CID 62701897
1-(2,4-dimethylphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 43799480

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2,2,2-trifluoroethoxymethoxy)benzoic acid?
The IUPAC name of 2-methyl-4-(2,2,2-trifluoroethoxymethoxy)benzoic acid (CID 107671114) is 2-methyl-4-(2,2,2-trifluoroethoxymethoxy)benzoic acid.
What is the SMILES notation for 2-methyl-4-(2,2,2-trifluoroethoxymethoxy)benzoic acid?
The canonical SMILES for 2-methyl-4-(2,2,2-trifluoroethoxymethoxy)benzoic acid is Cc1cc(OCOCC(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-(2,2,2-trifluoroethoxymethoxy)benzoic acid?
The InChIKey is FVHAADIVLCNNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O4/c1-7-4-8(2-3-9(7)10(15)16)18-6-17-5-11(12,13)14/h2-4H,5-6H2,1H3,(H,15,16).
What are the key properties of 2-methyl-4-(2,2,2-trifluoroethoxymethoxy)benzoic acid?
2-methyl-4-(2,2,2-trifluoroethoxymethoxy)benzoic acid has a molecular weight of 264.20 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,2,2-trifluoroethoxymethoxy)benzoic acid is sourced from PubChem (CID 107671114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).