2-[1-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5,5-trifluoropentanoic acid

C17H20ClF3O4 — CID 123201454

IUPAC2-[1-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5,5-trifluoropentanoic acid
SMILESCC(C)(C)OC(=O)C(c1ccc(Cl)cc1)C(CCC(F)(F)F)C(=O)O
InChIInChI=1S/C17H20ClF3O4/c1-16(2,3)25-15(24)13(10-4-6-11(18)7-5-10)12(14(22)23)8-9-17(19,20)21/h4-7,12-13H,8-9H2,1-3H3,(H,22,23)
InChIKeyGRWRWFLSLLFHOU-UHFFFAOYSA-N
MW380.79 g/mol
LogP4.81
Rot. Bonds6

About 2-[1-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5,5-trifluoropentanoic acid

2-[1-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5,5-trifluoropentanoic acid (PubChem CID 123201454) has the molecular formula C17H20ClF3O4 and a molecular weight of 380.79 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5,5-trifluoropentanoic acid.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5,5-trifluoropentanoic acid
PubChem CID123201454
Molecular FormulaC17H20ClF3O4
Molecular Weight380.79 g/mol
Exact Mass380.10
IUPAC Name2-[1-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5,5-trifluoropentanoic acid
SMILESCC(C)(C)OC(=O)C(c1ccc(Cl)cc1)C(CCC(F)(F)F)C(=O)O
InChIInChI=1S/C17H20ClF3O4/c1-16(2,3)25-15(24)13(10-4-6-11(18)7-5-10)12(14(22)23)8-9-17(19,20)21/h4-7,12-13H,8-9H2,1-3H3,(H,22,23)
InChIKeyGRWRWFLSLLFHOU-UHFFFAOYSA-N
XLogP4.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.79
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5,5-trifluoropentanoic acid with MolForge

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Related Compounds

(2R)-5,5,5-trifluoro-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-pyridin-3-ylethyl]pentanoic acid
CID 90079979
3-amino-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 67538089
tert-butyl 2-(4-chlorophenyl)propanoate
CID 22592402
tert-butyl (2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]butanoate
CID 15866780
(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid
CID 90080059
(2R,3R)-7,7,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)heptanoic acid
CID 154451126
(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2R)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 159251854
2-(4-chlorophenyl)-3-(trifluoromethyl)hexanoic acid
CID 57022881
(2R)-2-[(2R)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-5,5,5-trifluoropentanoic acid;toluene
CID 122636421
2-amino-3-(4-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 68676560
2-[amino-(3-chloro-4-fluorophenyl)methyl]butanoic acid
CID 116945097
2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590790

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5,5-trifluoropentanoic acid?
The IUPAC name of 2-[1-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5,5-trifluoropentanoic acid (CID 123201454) is 2-[1-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5,5-trifluoropentanoic acid.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5,5-trifluoropentanoic acid?
The canonical SMILES for 2-[1-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5,5-trifluoropentanoic acid is CC(C)(C)OC(=O)C(c1ccc(Cl)cc1)C(CCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-[1-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5,5-trifluoropentanoic acid?
The InChIKey is GRWRWFLSLLFHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3O4/c1-16(2,3)25-15(24)13(10-4-6-11(18)7-5-10)12(14(22)23)8-9-17(19,20)21/h4-7,12-13H,8-9H2,1-3H3,(H,22,23).
What are the key properties of 2-[1-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5,5-trifluoropentanoic acid?
2-[1-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5,5-trifluoropentanoic acid has a molecular weight of 380.79 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5,5-trifluoropentanoic acid is sourced from PubChem (CID 123201454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).