3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid

C12H15FO3 — CID 117325421

IUPAC3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(F)c(CO)c1)C(=O)O
InChIInChI=1S/C12H15FO3/c1-12(2,11(15)16)6-8-3-4-10(13)9(5-8)7-14/h3-5,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyGOOQJAQVDHGPQC-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.97
Rot. Bonds4

About 3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid

3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid (PubChem CID 117325421) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is 3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid
PubChem CID117325421
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Name3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(F)c(CO)c1)C(=O)O
InChIInChI=1S/C12H15FO3/c1-12(2,11(15)16)6-8-3-4-10(13)9(5-8)7-14/h3-5,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyGOOQJAQVDHGPQC-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-hydroxy-4-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117321762
3-[4-(5-chloro-2-fluorophenyl)phenyl]-2,2-dimethylpropanoic acid
CID 138006654
[2-fluoro-5-(2,2,2-trifluoroethyl)phenyl]methanol
CID 178139316
3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 83402760
3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 83402778
3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid
CID 158706666
3-[3-bromo-4-(fluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117466889
3-(3,5-difluoro-4-methylsulfanylphenyl)-2,2-dimethylpropanoic acid
CID 117404944
2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 117404459
4-(3,4-difluorophenyl)-2,2-dimethylbutanoic acid
CID 65298322
2,2-dimethyl-3-(4-sulfanylphenyl)propanoic acid
CID 3354333
2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid
CID 82919875

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid (CID 117325421) is 3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid is CC(C)(Cc1ccc(F)c(CO)c1)C(=O)O.
What is the InChIKey of 3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is GOOQJAQVDHGPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-12(2,11(15)16)6-8-3-4-10(13)9(5-8)7-14/h3-5,14H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid?
3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 226.25 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117325421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).