3-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanoic acid

C12H10F6O3 — CID 175665772

IUPAC3-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C12H10F6O3/c13-11(14,15)6-21-9-3-1-7(2-4-10(19)20)5-8(9)12(16,17)18/h1,3,5H,2,4,6H2,(H,19,20)
InChIKeyAQYFQQCEEAEERW-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.66
Rot. Bonds5

About 3-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanoic acid

3-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 175665772) has the molecular formula C12H10F6O3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 3-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID175665772
Molecular FormulaC12H10F6O3
Molecular Weight316.20 g/mol
Exact Mass316.05
IUPAC Name3-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C12H10F6O3/c13-11(14,15)6-21-9-3-1-7(2-4-10(19)20)5-8(9)12(16,17)18/h1,3,5H,2,4,6H2,(H,19,20)
InChIKeyAQYFQQCEEAEERW-UHFFFAOYSA-N
XLogP3.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,5-bis[4-methoxy-3-(trifluoromethyl)phenyl]pentan-3-one
CID 151393915
4-(bromomethyl)-1-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)benzene
CID 55204720
4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenol
CID 166611037
3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanamide
CID 63320724
ethyl 3-[4-(2-aminoethoxy)-3-(trifluoromethyl)phenyl]propanoate
CID 164576666
N-methoxy-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 47091604
3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
CID 138995261
3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 47091557
methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate
CID 143869085
3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid
CID 121016138
2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoyl-methylamino]-2-methylpropanoic acid
CID 119200872
(2R)-2-[3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoylamino]propanoic acid
CID 97234320

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanoic acid (CID 175665772) is 3-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanoic acid is O=C(O)CCc1ccc(OCC(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is AQYFQQCEEAEERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6O3/c13-11(14,15)6-21-9-3-1-7(2-4-10(19)20)5-8(9)12(16,17)18/h1,3,5H,2,4,6H2,(H,19,20).
What are the key properties of 3-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanoic acid?
3-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 316.20 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 175665772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).