4,4,4-trifluoro-3-(5-methyl-2-propan-2-ylphenoxy)butanoic acid

C14H17F3O3 — CID 63074112

IUPAC4,4,4-trifluoro-3-(5-methyl-2-propan-2-ylphenoxy)butanoic acid
SMILESCc1ccc(C(C)C)c(OC(CC(=O)O)C(F)(F)F)c1
InChIInChI=1S/C14H17F3O3/c1-8(2)10-5-4-9(3)6-11(10)20-12(7-13(18)19)14(15,16)17/h4-6,8,12H,7H2,1-3H3,(H,18,19)
InChIKeyLIVIILOWQSAYLM-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.90
Rot. Bonds5

About 4,4,4-trifluoro-3-(5-methyl-2-propan-2-ylphenoxy)butanoic acid

4,4,4-trifluoro-3-(5-methyl-2-propan-2-ylphenoxy)butanoic acid (PubChem CID 63074112) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(5-methyl-2-propan-2-ylphenoxy)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(5-methyl-2-propan-2-ylphenoxy)butanoic acid
PubChem CID63074112
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name4,4,4-trifluoro-3-(5-methyl-2-propan-2-ylphenoxy)butanoic acid
SMILESCc1ccc(C(C)C)c(OC(CC(=O)O)C(F)(F)F)c1
InChIInChI=1S/C14H17F3O3/c1-8(2)10-5-4-9(3)6-11(10)20-12(7-13(18)19)14(15,16)17/h4-6,8,12H,7H2,1-3H3,(H,18,19)
InChIKeyLIVIILOWQSAYLM-UHFFFAOYSA-N
XLogP3.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-methyl-2-propan-2-ylphenoxy)-N-(2,2,2-trifluoroethyl)propanamide
CID 78759978
3-(2-ethoxyphenoxy)-4,4,4-trifluorobutanoic acid
CID 55182429
2-(5-methyl-2-propan-2-ylphenoxy)pentan-3-one
CID 64866513
2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 47095241
2-(5-methyl-2-propan-2-ylphenoxy)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62571036
3-[ethyl-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]amino]propanoic acid
CID 119190845
2-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]butanoic acid
CID 119223242
(2R)-N-[(2R)-3-methylbutan-2-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 100572381
(2S)-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-N-phenylpropanamide
CID 94840107
2-(5-methyl-2-propan-2-ylphenoxy)-N-prop-2-ynylpropanamide
CID 134038041
(5-methyl-2-propan-2-ylphenyl) 2,2,2-trifluoroethanesulfonate
CID 75447874
5-(2-ethoxy-5-methylphenyl)-5,5-difluoro-3-methylpentanoic acid
CID 62942204

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(5-methyl-2-propan-2-ylphenoxy)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(5-methyl-2-propan-2-ylphenoxy)butanoic acid (CID 63074112) is 4,4,4-trifluoro-3-(5-methyl-2-propan-2-ylphenoxy)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(5-methyl-2-propan-2-ylphenoxy)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(5-methyl-2-propan-2-ylphenoxy)butanoic acid is Cc1ccc(C(C)C)c(OC(CC(=O)O)C(F)(F)F)c1.
What is the InChIKey of 4,4,4-trifluoro-3-(5-methyl-2-propan-2-ylphenoxy)butanoic acid?
The InChIKey is LIVIILOWQSAYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3/c1-8(2)10-5-4-9(3)6-11(10)20-12(7-13(18)19)14(15,16)17/h4-6,8,12H,7H2,1-3H3,(H,18,19).
What are the key properties of 4,4,4-trifluoro-3-(5-methyl-2-propan-2-ylphenoxy)butanoic acid?
4,4,4-trifluoro-3-(5-methyl-2-propan-2-ylphenoxy)butanoic acid has a molecular weight of 290.28 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(5-methyl-2-propan-2-ylphenoxy)butanoic acid is sourced from PubChem (CID 63074112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).