4-(2-fluoro-3-methoxyphenyl)-3-methylbutanoic acid

C12H15FO3 — CID 104795667

IUPAC4-(2-fluoro-3-methoxyphenyl)-3-methylbutanoic acid
SMILESCOc1cccc(CC(C)CC(=O)O)c1F
InChIInChI=1S/C12H15FO3/c1-8(7-11(14)15)6-9-4-3-5-10(16-2)12(9)13/h3-5,8H,6-7H2,1-2H3,(H,14,15)
InChIKeyNGQBKRUFPVVARB-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.49
Rot. Bonds5

About 4-(2-fluoro-3-methoxyphenyl)-3-methylbutanoic acid

4-(2-fluoro-3-methoxyphenyl)-3-methylbutanoic acid (PubChem CID 104795667) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is 4-(2-fluoro-3-methoxyphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(2-fluoro-3-methoxyphenyl)-3-methylbutanoic acid
PubChem CID104795667
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Name4-(2-fluoro-3-methoxyphenyl)-3-methylbutanoic acid
SMILESCOc1cccc(CC(C)CC(=O)O)c1F
InChIInChI=1S/C12H15FO3/c1-8(7-11(14)15)6-9-4-3-5-10(16-2)12(9)13/h3-5,8H,6-7H2,1-2H3,(H,14,15)
InChIKeyNGQBKRUFPVVARB-UHFFFAOYSA-N
XLogP2.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid
CID 104792787
4-amino-1-(2-fluoro-3-methoxyphenyl)pentan-2-one
CID 116555997
1-(2-fluoro-3-methoxyphenyl)-3-propan-2-ylsulfanylpropan-2-ol
CID 104793618
4-amino-2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid
CID 104795873
2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]propanoic acid
CID 104794331
4-(2,5-difluorophenyl)-3-methylbutanoic acid
CID 58950420
4-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-amine
CID 104792644
1,1,1-trifluoro-3-(2-fluoro-3-methoxyphenyl)propan-2-ol
CID 104793601
2-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylpentan-1-ol
CID 113453955
4-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylpentan-2-one
CID 116612356
1-(2-ethylphenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine
CID 105035625
1-cyclopropyl-3-(2-fluoro-3-methoxyphenyl)propane-1,2-diol
CID 103456969

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-3-methoxyphenyl)-3-methylbutanoic acid?
The IUPAC name of 4-(2-fluoro-3-methoxyphenyl)-3-methylbutanoic acid (CID 104795667) is 4-(2-fluoro-3-methoxyphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 4-(2-fluoro-3-methoxyphenyl)-3-methylbutanoic acid?
The canonical SMILES for 4-(2-fluoro-3-methoxyphenyl)-3-methylbutanoic acid is COc1cccc(CC(C)CC(=O)O)c1F.
What is the InChIKey of 4-(2-fluoro-3-methoxyphenyl)-3-methylbutanoic acid?
The InChIKey is NGQBKRUFPVVARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-8(7-11(14)15)6-9-4-3-5-10(16-2)12(9)13/h3-5,8H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 4-(2-fluoro-3-methoxyphenyl)-3-methylbutanoic acid?
4-(2-fluoro-3-methoxyphenyl)-3-methylbutanoic acid has a molecular weight of 226.25 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-3-methoxyphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 104795667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).