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

C12H13F3O3 — CID 113326212

IUPAC4-methyl-2-(4,4,4-trifluorobutoxy)benzoic acid
SMILESCc1ccc(C(=O)O)c(OCCCC(F)(F)F)c1
InChIInChI=1S/C12H13F3O3/c1-8-3-4-9(11(16)17)10(7-8)18-6-2-5-12(13,14)15/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyJSBACVLWMPHYTD-UHFFFAOYSA-N
MW262.23 g/mol
LogP3.41
Rot. Bonds5

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

4-methyl-2-(4,4,4-trifluorobutoxy)benzoic acid (PubChem CID 113326212) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 4-methyl-2-(4,4,4-trifluorobutoxy)benzoic acid.

Molecular Properties

Compound Name4-methyl-2-(4,4,4-trifluorobutoxy)benzoic acid
PubChem CID113326212
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name4-methyl-2-(4,4,4-trifluorobutoxy)benzoic acid
SMILESCc1ccc(C(=O)O)c(OCCCC(F)(F)F)c1
InChIInChI=1S/C12H13F3O3/c1-8-3-4-9(11(16)17)10(7-8)18-6-2-5-12(13,14)15/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyJSBACVLWMPHYTD-UHFFFAOYSA-N
XLogP3.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,3-dimethylbutoxy)-4-methylbenzoic acid
CID 61379519
2-(4-bromobutoxy)-4-methylbenzoic acid
CID 19039706
2-(3-ethoxypropoxy)-4-methylbenzoic acid
CID 65176172
1-fluoro-4-methyl-2-(4,4,4-trifluorobutoxy)benzene
CID 115518687
2-(2-ethoxyethoxy)-4-methylbenzoic acid
CID 60676352
4-methyl-2-[4-(methylamino)-4-oxobutoxy]benzoic acid
CID 63892228
4-methyl-2-[2-(2-methylphenoxy)ethoxy]benzoic acid
CID 60651665
4-methyl-2-pent-3-ynoxybenzoic acid
CID 104804076
1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanol
CID 113326521
4-borono-2-(3,3,3-trifluoropropoxy)benzoic acid
CID 131873409
1-[4-bromo-2-(4,4,4-trifluorobutoxy)phenyl]ethanone
CID 82972076
5-methylsulfonyl-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 69343735

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4,4,4-trifluorobutoxy)benzoic acid?
The IUPAC name of 4-methyl-2-(4,4,4-trifluorobutoxy)benzoic acid (CID 113326212) is 4-methyl-2-(4,4,4-trifluorobutoxy)benzoic acid.
What is the SMILES notation for 4-methyl-2-(4,4,4-trifluorobutoxy)benzoic acid?
The canonical SMILES for 4-methyl-2-(4,4,4-trifluorobutoxy)benzoic acid is Cc1ccc(C(=O)O)c(OCCCC(F)(F)F)c1.
What is the InChIKey of 4-methyl-2-(4,4,4-trifluorobutoxy)benzoic acid?
The InChIKey is JSBACVLWMPHYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-8-3-4-9(11(16)17)10(7-8)18-6-2-5-12(13,14)15/h3-4,7H,2,5-6H2,1H3,(H,16,17).
What are the key properties of 4-methyl-2-(4,4,4-trifluorobutoxy)benzoic acid?
4-methyl-2-(4,4,4-trifluorobutoxy)benzoic acid has a molecular weight of 262.23 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4,4,4-trifluorobutoxy)benzoic acid is sourced from PubChem (CID 113326212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).