3-(2-ethoxyphenoxy)-4,4,4-trifluorobutanoic acid

C12H13F3O4 — CID 55182429

IUPAC3-(2-ethoxyphenoxy)-4,4,4-trifluorobutanoic acid
SMILESCCOc1ccccc1OC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C12H13F3O4/c1-2-18-8-5-3-4-6-9(8)19-10(7-11(16)17)12(13,14)15/h3-6,10H,2,7H2,1H3,(H,16,17)
InChIKeyNAFQRLSJNGFMND-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.87
Rot. Bonds6

About 3-(2-ethoxyphenoxy)-4,4,4-trifluorobutanoic acid

3-(2-ethoxyphenoxy)-4,4,4-trifluorobutanoic acid (PubChem CID 55182429) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is 3-(2-ethoxyphenoxy)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(2-ethoxyphenoxy)-4,4,4-trifluorobutanoic acid
PubChem CID55182429
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Name3-(2-ethoxyphenoxy)-4,4,4-trifluorobutanoic acid
SMILESCCOc1ccccc1OC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C12H13F3O4/c1-2-18-8-5-3-4-6-9(8)19-10(7-11(16)17)12(13,14)15/h3-6,10H,2,7H2,1H3,(H,16,17)
InChIKeyNAFQRLSJNGFMND-UHFFFAOYSA-N
XLogP2.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-ethoxyphenoxy)-4,4,4-trifluorobutanoic acid
CID 63073593
2-(2-ethoxyphenoxy)propanoic acid
CID 16771653
4,4,4-trifluoro-3-quinolin-8-yloxybutanoic acid
CID 63073292
4-(2-ethoxyphenoxy)pentan-2-one
CID 64698334
3-(2-ethoxyphenyl)-3-methylbutanoic acid
CID 81003890
2-(2-ethoxyphenyl)butanedioic acid
CID 112508431
methyl 2-(2-ethoxyphenoxy)propanoate
CID 60643182
3-[[2-(2-ethoxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 45461296
4-amino-3-(2-ethoxyphenyl)pentanoic acid
CID 66098544
3-(2-ethoxyphenyl)-2-fluoro-3-hydroxybutanoic acid
CID 79367358
2-(2-ethoxyphenoxy)propane-1,3-diol
CID 3030872
3-(2-ethoxyphenyl)-3-oxopropanoic acid
CID 170886850

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenoxy)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(2-ethoxyphenoxy)-4,4,4-trifluorobutanoic acid (CID 55182429) is 3-(2-ethoxyphenoxy)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(2-ethoxyphenoxy)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(2-ethoxyphenoxy)-4,4,4-trifluorobutanoic acid is CCOc1ccccc1OC(CC(=O)O)C(F)(F)F.
What is the InChIKey of 3-(2-ethoxyphenoxy)-4,4,4-trifluorobutanoic acid?
The InChIKey is NAFQRLSJNGFMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4/c1-2-18-8-5-3-4-6-9(8)19-10(7-11(16)17)12(13,14)15/h3-6,10H,2,7H2,1H3,(H,16,17).
What are the key properties of 3-(2-ethoxyphenoxy)-4,4,4-trifluorobutanoic acid?
3-(2-ethoxyphenoxy)-4,4,4-trifluorobutanoic acid has a molecular weight of 278.23 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenoxy)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 55182429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).