3-[3-(2-fluoropropan-2-yl)-2-hydroxyphenyl]propanoic acid

C12H15FO3 — CID 84690441

IUPAC3-[3-(2-fluoropropan-2-yl)-2-hydroxyphenyl]propanoic acid
SMILESCC(C)(F)c1cccc(CCC(=O)O)c1O
InChIInChI=1S/C12H15FO3/c1-12(2,13)9-5-3-4-8(11(9)16)6-7-10(14)15/h3-5,16H,6-7H2,1-2H3,(H,14,15)
InChIKeyGGIOOACNMPNGLV-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.61
Rot. Bonds4

About 3-[3-(2-fluoropropan-2-yl)-2-hydroxyphenyl]propanoic acid

3-[3-(2-fluoropropan-2-yl)-2-hydroxyphenyl]propanoic acid (PubChem CID 84690441) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is 3-[3-(2-fluoropropan-2-yl)-2-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-fluoropropan-2-yl)-2-hydroxyphenyl]propanoic acid
PubChem CID84690441
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Name3-[3-(2-fluoropropan-2-yl)-2-hydroxyphenyl]propanoic acid
SMILESCC(C)(F)c1cccc(CCC(=O)O)c1O
InChIInChI=1S/C12H15FO3/c1-12(2,13)9-5-3-4-8(11(9)16)6-7-10(14)15/h3-5,16H,6-7H2,1-2H3,(H,14,15)
InChIKeyGGIOOACNMPNGLV-UHFFFAOYSA-N
XLogP2.61
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 84677751
4-(3-tert-butyl-2-hydroxyphenyl)butanoic acid
CID 117345129
3-(3-chloro-2-hydroxyphenyl)propanoic acid
CID 54416196
3-[1-methyl-7-(trifluoromethyl)indol-3-yl]propanoic acid
CID 117197320
3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 135743410
2-(2-aminoethyl)-6-(1,1-difluoroethyl)phenol
CID 84670019
3-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)propanoic acid
CID 117409765
3-(2-amino-3-hydroxyphenyl)propanoic acid
CID 131073372
2-[2-(2-fluoro-3,3-dimethylbutan-2-yl)phenyl]acetic acid
CID 115042618
3-[2-hydroxy-5-methoxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 84807388
3-[2-(2-fluoropropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117349418
3-(3-tert-butyl-5-chloro-2-hydroxyphenyl)propanoic acid
CID 117395317

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-fluoropropan-2-yl)-2-hydroxyphenyl]propanoic acid?
The IUPAC name of 3-[3-(2-fluoropropan-2-yl)-2-hydroxyphenyl]propanoic acid (CID 84690441) is 3-[3-(2-fluoropropan-2-yl)-2-hydroxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-(2-fluoropropan-2-yl)-2-hydroxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-(2-fluoropropan-2-yl)-2-hydroxyphenyl]propanoic acid is CC(C)(F)c1cccc(CCC(=O)O)c1O.
What is the InChIKey of 3-[3-(2-fluoropropan-2-yl)-2-hydroxyphenyl]propanoic acid?
The InChIKey is GGIOOACNMPNGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-12(2,13)9-5-3-4-8(11(9)16)6-7-10(14)15/h3-5,16H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 3-[3-(2-fluoropropan-2-yl)-2-hydroxyphenyl]propanoic acid?
3-[3-(2-fluoropropan-2-yl)-2-hydroxyphenyl]propanoic acid has a molecular weight of 226.25 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-fluoropropan-2-yl)-2-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 84690441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).