3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-methylbutanoic acid

C16H21FO4 — CID 117477574

IUPAC3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(OC2CCOCC2)c(F)c1
InChIInChI=1S/C16H21FO4/c1-16(2,10-15(18)19)11-3-4-14(13(17)9-11)21-12-5-7-20-8-6-12/h3-4,9,12H,5-8,10H2,1-2H3,(H,18,19)
InChIKeyPEEADZPXRQETCC-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.14
Rot. Bonds5

About 3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-methylbutanoic acid

3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-methylbutanoic acid (PubChem CID 117477574) has the molecular formula C16H21FO4 and a molecular weight of 296.34 g/mol. Its IUPAC name is 3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-methylbutanoic acid
PubChem CID117477574
Molecular FormulaC16H21FO4
Molecular Weight296.34 g/mol
Exact Mass296.14
IUPAC Name3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(OC2CCOCC2)c(F)c1
InChIInChI=1S/C16H21FO4/c1-16(2,10-15(18)19)11-3-4-14(13(17)9-11)21-12-5-7-20-8-6-12/h3-4,9,12H,5-8,10H2,1-2H3,(H,18,19)
InChIKeyPEEADZPXRQETCC-UHFFFAOYSA-N
XLogP3.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-chloro-4-(oxolan-3-yloxy)phenyl]-3-methylbutanoic acid
CID 117481244
2-[3-fluoro-4-(oxan-4-yloxy)phenyl]propan-2-amine
CID 117386204
3-(3-cyclobutyloxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117446285
3-methyl-3-[2-(oxan-4-yloxy)phenyl]butanoic acid
CID 117446292
3-(4-cyclopentyloxy-3-methoxyphenyl)-3-methylbutanoic acid
CID 117472193
3-(4-cyclopropyl-3-fluorophenyl)-3-methylbutanoic acid
CID 117344907
3-(3-fluoro-4-hydroxyphenyl)-3-methylbutanoic acid
CID 117302907
3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-3-methylbutanoic acid
CID 117477703
3-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-3-methylbutanoic acid
CID 117495401
3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]-3-methylbutanoic acid
CID 117473397
2-fluoro-6-(oxan-4-yloxy)benzoic acid
CID 79511239
1-[3-fluoro-4-(oxolan-3-yloxy)phenyl]ethanone
CID 63559449

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-methylbutanoic acid (CID 117477574) is 3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-methylbutanoic acid is CC(C)(CC(=O)O)c1ccc(OC2CCOCC2)c(F)c1.
What is the InChIKey of 3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-methylbutanoic acid?
The InChIKey is PEEADZPXRQETCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO4/c1-16(2,10-15(18)19)11-3-4-14(13(17)9-11)21-12-5-7-20-8-6-12/h3-4,9,12H,5-8,10H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-methylbutanoic acid?
3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-methylbutanoic acid has a molecular weight of 296.34 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 117477574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).