2-(3-fluoro-2-hydroxy-5-methylphenyl)-3-methylbutanoic acid

C12H15FO3 — CID 83892520

IUPAC2-(3-fluoro-2-hydroxy-5-methylphenyl)-3-methylbutanoic acid
SMILESCc1cc(F)c(O)c(C(C(=O)O)C(C)C)c1
InChIInChI=1S/C12H15FO3/c1-6(2)10(12(15)16)8-4-7(3)5-9(13)11(8)14/h4-6,10,14H,1-3H3,(H,15,16)
InChIKeyAPDPFBOAIBYWKV-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.66
Rot. Bonds3

About 2-(3-fluoro-2-hydroxy-5-methylphenyl)-3-methylbutanoic acid

2-(3-fluoro-2-hydroxy-5-methylphenyl)-3-methylbutanoic acid (PubChem CID 83892520) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is 2-(3-fluoro-2-hydroxy-5-methylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-fluoro-2-hydroxy-5-methylphenyl)-3-methylbutanoic acid
PubChem CID83892520
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Name2-(3-fluoro-2-hydroxy-5-methylphenyl)-3-methylbutanoic acid
SMILESCc1cc(F)c(O)c(C(C(=O)O)C(C)C)c1
InChIInChI=1S/C12H15FO3/c1-6(2)10(12(15)16)8-4-7(3)5-9(13)11(8)14/h4-6,10,14H,1-3H3,(H,15,16)
InChIKeyAPDPFBOAIBYWKV-UHFFFAOYSA-N
XLogP2.66
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-amino-3-methylbutan-2-yl)-6-fluoro-4-methylphenol
CID 83885476
methyl (2S)-2-amino-2-(3-fluoro-2-hydroxy-5-methylphenyl)acetate
CID 131420968
2,6-difluoro-4-methylphenol;rutherfordium
CID 59884291
2-(2-fluorophenyl)-3-methylbutanoic acid
CID 62492426
2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-4-methylphenol
CID 131052800
2-[(1S)-1-aminoprop-2-enyl]-6-fluoro-4-methylphenol;hydrochloride
CID 171253734
2-(2-fluoro-4,6-dimethylphenyl)propanoic acid
CID 84773931
2-fluoro-4-methyl-6-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171300674
2-[(R)-amino(cyclopropyl)methyl]-6-fluoro-4-methylphenol;hydrochloride
CID 171257092
2-(3-bromo-2-hydroxy-5-methylphenyl)propanoic acid
CID 83901747
3-(1-aminoethyl)-2-hydroxy-5-methylbenzoic acid
CID 130826868
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-methylphenol
CID 131583246

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-hydroxy-5-methylphenyl)-3-methylbutanoic acid?
The IUPAC name of 2-(3-fluoro-2-hydroxy-5-methylphenyl)-3-methylbutanoic acid (CID 83892520) is 2-(3-fluoro-2-hydroxy-5-methylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3-fluoro-2-hydroxy-5-methylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(3-fluoro-2-hydroxy-5-methylphenyl)-3-methylbutanoic acid is Cc1cc(F)c(O)c(C(C(=O)O)C(C)C)c1.
What is the InChIKey of 2-(3-fluoro-2-hydroxy-5-methylphenyl)-3-methylbutanoic acid?
The InChIKey is APDPFBOAIBYWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-6(2)10(12(15)16)8-4-7(3)5-9(13)11(8)14/h4-6,10,14H,1-3H3,(H,15,16).
What are the key properties of 2-(3-fluoro-2-hydroxy-5-methylphenyl)-3-methylbutanoic acid?
2-(3-fluoro-2-hydroxy-5-methylphenyl)-3-methylbutanoic acid has a molecular weight of 226.25 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-hydroxy-5-methylphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 83892520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).