2-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]-2-ethylbutanoic acid

C14H16ClF3O3 — CID 70574673

IUPAC2-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]-2-ethylbutanoic acid
SMILESCCC(CC)(OC(c1ccc(Cl)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H16ClF3O3/c1-3-13(4-2,12(19)20)21-11(14(16,17)18)9-5-7-10(15)8-6-9/h5-8,11H,3-4H2,1-2H3,(H,19,20)
InChIKeyXNJWTSSXFZGQNG-UHFFFAOYSA-N
MW324.73 g/mol
LogP4.60
Rot. Bonds6

About 2-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]-2-ethylbutanoic acid

2-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]-2-ethylbutanoic acid (PubChem CID 70574673) has the molecular formula C14H16ClF3O3 and a molecular weight of 324.73 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]-2-ethylbutanoic acid
PubChem CID70574673
Molecular FormulaC14H16ClF3O3
Molecular Weight324.73 g/mol
Exact Mass324.07
IUPAC Name2-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]-2-ethylbutanoic acid
SMILESCCC(CC)(OC(c1ccc(Cl)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H16ClF3O3/c1-3-13(4-2,12(19)20)21-11(14(16,17)18)9-5-7-10(15)8-6-9/h5-8,11H,3-4H2,1-2H3,(H,19,20)
InChIKeyXNJWTSSXFZGQNG-UHFFFAOYSA-N
XLogP4.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chlorophenyl)methyl]-2-(4-propan-2-ylphenoxy)butanoic acid
CID 10760041
3-[4-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]phenyl]-3-hydroxypropanoic acid
CID 123277287
2-(aminomethyl)-2-(4-chlorophenoxy)butanoic acid
CID 70081540
2-(4-chlorophenyl)-3-(trifluoromethyl)hexanoic acid
CID 57022881
1-[(1R)-1-[amino(methyl)phosphoryl]oxy-2,2,2-trifluoroethyl]-4-chlorobenzene
CID 11864606
2-[[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 102548141
[(1R)-2,2,2-trifluoro-1-phenylethyl] 2-chloroacetate
CID 14113255
(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-1,1,1-trifluoropentan-2-one
CID 10802587
2-[(4-chlorophenyl)-hydroxymethyl]butanoic acid
CID 62396823
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3,3,3-trifluoropropanoic acid
CID 103257205
2-amino-3-(4-chlorophenyl)-4,4,4-trifluorobutanoic acid
CID 53402028
2-[1-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5,5-trifluoropentanoic acid
CID 123201454

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]-2-ethylbutanoic acid?
The IUPAC name of 2-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]-2-ethylbutanoic acid (CID 70574673) is 2-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]-2-ethylbutanoic acid?
The canonical SMILES for 2-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]-2-ethylbutanoic acid is CCC(CC)(OC(c1ccc(Cl)cc1)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]-2-ethylbutanoic acid?
The InChIKey is XNJWTSSXFZGQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3O3/c1-3-13(4-2,12(19)20)21-11(14(16,17)18)9-5-7-10(15)8-6-9/h5-8,11H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]-2-ethylbutanoic acid?
2-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]-2-ethylbutanoic acid has a molecular weight of 324.73 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]-2-ethylbutanoic acid is sourced from PubChem (CID 70574673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).