3-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoic acid

C13H17FO4 — CID 113389676

IUPAC3-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoic acid
SMILESC[C@H](O)c1ccc(OCC(C)(C)C(=O)O)c(F)c1
InChIInChI=1S/C13H17FO4/c1-8(15)9-4-5-11(10(14)6-9)18-7-13(2,3)12(16)17/h4-6,8,15H,7H2,1-3H3,(H,16,17)/t8-/m0/s1
InChIKeyRSKJDXZOWHWJFW-QMMMGPOBSA-N
MW256.27 g/mol
LogP2.37
Rot. Bonds5

About 3-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoic acid

3-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoic acid (PubChem CID 113389676) has the molecular formula C13H17FO4 and a molecular weight of 256.27 g/mol. Its IUPAC name is 3-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoic acid
PubChem CID113389676
Molecular FormulaC13H17FO4
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name3-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoic acid
SMILESC[C@H](O)c1ccc(OCC(C)(C)C(=O)O)c(F)c1
InChIInChI=1S/C13H17FO4/c1-8(15)9-4-5-11(10(14)6-9)18-7-13(2,3)12(16)17/h4-6,8,15H,7H2,1-3H3,(H,16,17)/t8-/m0/s1
InChIKeyRSKJDXZOWHWJFW-QMMMGPOBSA-N
XLogP2.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79624742
3-(4-amino-2-fluorophenoxy)-2,2-dimethylpropanoic acid
CID 79623200
1,1,1-trifluoro-3-[2-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]propan-2-ol
CID 113389652
3-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79624025
1-(3-fluoro-4-phenylmethoxyphenyl)ethanol
CID 115582207
1-(4-butoxy-3-fluorophenyl)ethanol
CID 91636248
ethane;1-(2-fluoro-4-propan-2-ylphenoxy)-2-methylpropan-2-ol
CID 142399478
1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanol
CID 114472844
3-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79629501
(1R)-1-[3-fluoro-4-(4-methoxybutoxy)phenyl]ethanol
CID 104648044
2-[2-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]-N-prop-2-enylacetamide
CID 113389648
(1S)-1-[3-fluoro-4-(2-methylsulfanylethoxy)phenyl]ethanol
CID 104863655

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoic acid (CID 113389676) is 3-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoic acid is C[C@H](O)c1ccc(OCC(C)(C)C(=O)O)c(F)c1.
What is the InChIKey of 3-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is RSKJDXZOWHWJFW-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17FO4/c1-8(15)9-4-5-11(10(14)6-9)18-7-13(2,3)12(16)17/h4-6,8,15H,7H2,1-3H3,(H,16,17)/t8-/m0/s1.
What are the key properties of 3-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoic acid?
3-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 256.27 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 113389676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).