3-(5-chloro-2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanoic acid

C11H12ClFO3 — CID 117369120

IUPAC3-(5-chloro-2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc(Cl)c(O)cc1F)C(=O)O
InChIInChI=1S/C11H12ClFO3/c1-11(2,10(15)16)5-6-3-7(12)9(14)4-8(6)13/h3-4,14H,5H2,1-2H3,(H,15,16)
InChIKeyMPZAJBDTIHLVOW-UHFFFAOYSA-N
MW246.66 g/mol
LogP2.84
Rot. Bonds3

About 3-(5-chloro-2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanoic acid

3-(5-chloro-2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanoic acid (PubChem CID 117369120) has the molecular formula C11H12ClFO3 and a molecular weight of 246.66 g/mol. Its IUPAC name is 3-(5-chloro-2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanoic acid
PubChem CID117369120
Molecular FormulaC11H12ClFO3
Molecular Weight246.66 g/mol
Exact Mass246.05
IUPAC Name3-(5-chloro-2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc(Cl)c(O)cc1F)C(=O)O
InChIInChI=1S/C11H12ClFO3/c1-11(2,10(15)16)5-6-3-7(12)9(14)4-8(6)13/h3-4,14H,5H2,1-2H3,(H,15,16)
InChIKeyMPZAJBDTIHLVOW-UHFFFAOYSA-N
XLogP2.84
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.66
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-chloro-2-fluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117406133
1-(5-chloro-2-fluoro-4-hydroxyphenyl)propan-2-one
CID 84671080
3-[2,5-difluoro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117398967
3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443306
3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443311
3-(2-fluoro-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 83402760
3-(5-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117302939
3-(3-chloro-2,5,6-trifluorophenyl)-2,2-dimethylpropanoic acid
CID 117420467
3-(3-fluoro-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117325436
3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443307
3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117414551
3-[2-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 83402778

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-chloro-2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanoic acid (CID 117369120) is 3-(5-chloro-2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-chloro-2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-chloro-2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanoic acid is CC(C)(Cc1cc(Cl)c(O)cc1F)C(=O)O.
What is the InChIKey of 3-(5-chloro-2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanoic acid?
The InChIKey is MPZAJBDTIHLVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO3/c1-11(2,10(15)16)5-6-3-7(12)9(14)4-8(6)13/h3-4,14H,5H2,1-2H3,(H,15,16).
What are the key properties of 3-(5-chloro-2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanoic acid?
3-(5-chloro-2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanoic acid has a molecular weight of 246.66 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-fluoro-4-hydroxyphenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117369120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).