3-(3-fluoro-4-methylphenoxy)-2,2-dimethylpropanoic acid

C12H15FO3 — CID 107168426

IUPAC3-(3-fluoro-4-methylphenoxy)-2,2-dimethylpropanoic acid
SMILESCc1ccc(OCC(C)(C)C(=O)O)cc1F
InChIInChI=1S/C12H15FO3/c1-8-4-5-9(6-10(8)13)16-7-12(2,3)11(14)15/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyYVHOGFOMSLCRDN-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.62
Rot. Bonds4

About 3-(3-fluoro-4-methylphenoxy)-2,2-dimethylpropanoic acid

3-(3-fluoro-4-methylphenoxy)-2,2-dimethylpropanoic acid (PubChem CID 107168426) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenoxy)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenoxy)-2,2-dimethylpropanoic acid
PubChem CID107168426
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Name3-(3-fluoro-4-methylphenoxy)-2,2-dimethylpropanoic acid
SMILESCc1ccc(OCC(C)(C)C(=O)O)cc1F
InChIInChI=1S/C12H15FO3/c1-8-4-5-9(6-10(8)13)16-7-12(2,3)11(14)15/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyYVHOGFOMSLCRDN-UHFFFAOYSA-N
XLogP2.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3-(3-fluoro-4-methylphenoxy)-2-methylpropanamide
CID 107170404
3-(4-amino-3-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79622341
3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid
CID 107716703
2-amino-2-cyclopropyl-3-(3-fluoro-4-methylphenoxy)propanoic acid
CID 107170442
ethane;2-(3-fluoro-4-methylphenoxy)acetic acid
CID 155714293
3-(3-fluoro-4-methylphenoxy)propanoic acid
CID 107168344
6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid
CID 106714320
3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid
CID 146594283
3-(6-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoic acid
CID 79622347
methyl 3-(3,4-difluorophenoxy)-2,2-dimethylpropanoate
CID 79622618
4-(4-bromo-3-fluorophenoxy)-2,2-dimethylbutanoic acid
CID 65248321
3-(4-iodophenoxy)-2,2-dimethylpropanoic acid
CID 79622093

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylphenoxy)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3-fluoro-4-methylphenoxy)-2,2-dimethylpropanoic acid (CID 107168426) is 3-(3-fluoro-4-methylphenoxy)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3-fluoro-4-methylphenoxy)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3-fluoro-4-methylphenoxy)-2,2-dimethylpropanoic acid is Cc1ccc(OCC(C)(C)C(=O)O)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylphenoxy)-2,2-dimethylpropanoic acid?
The InChIKey is YVHOGFOMSLCRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-8-4-5-9(6-10(8)13)16-7-12(2,3)11(14)15/h4-6H,7H2,1-3H3,(H,14,15).
What are the key properties of 3-(3-fluoro-4-methylphenoxy)-2,2-dimethylpropanoic acid?
3-(3-fluoro-4-methylphenoxy)-2,2-dimethylpropanoic acid has a molecular weight of 226.25 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenoxy)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 107168426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).