3-(3-fluoro-4,5-dimethylphenyl)propanoic acid

C11H13FO2 — CID 84773946

IUPAC3-(3-fluoro-4,5-dimethylphenyl)propanoic acid
SMILESCc1cc(CCC(=O)O)cc(F)c1C
InChIInChI=1S/C11H13FO2/c1-7-5-9(3-4-11(13)14)6-10(12)8(7)2/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyTWVNPZMZUGGEBM-UHFFFAOYSA-N
MW196.22 g/mol
LogP2.46
Rot. Bonds3

About 3-(3-fluoro-4,5-dimethylphenyl)propanoic acid

3-(3-fluoro-4,5-dimethylphenyl)propanoic acid (PubChem CID 84773946) has the molecular formula C11H13FO2 and a molecular weight of 196.22 g/mol. Its IUPAC name is 3-(3-fluoro-4,5-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-fluoro-4,5-dimethylphenyl)propanoic acid
PubChem CID84773946
Molecular FormulaC11H13FO2
Molecular Weight196.22 g/mol
Exact Mass196.09
IUPAC Name3-(3-fluoro-4,5-dimethylphenyl)propanoic acid
SMILESCc1cc(CCC(=O)O)cc(F)c1C
InChIInChI=1S/C11H13FO2/c1-7-5-9(3-4-11(13)14)6-10(12)8(7)2/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyTWVNPZMZUGGEBM-UHFFFAOYSA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N,N-dimethyl-3-(3,4,5-trimethylphenyl)propanamide;3-(3,4,5-trimethylphenyl)propanoic acid
CID 161469561
3-(3-bromo-4-fluoro-5-methylphenyl)propanoic acid
CID 84710392
ethane;3-(4-hydroxy-3,5-dimethylphenyl)propanoic acid
CID 144504832
3-(4-bromo-3,5-dimethylphenyl)propanoic acid
CID 84805494
3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid
CID 117289030
3-(4-ethyl-3,5-dimethylphenyl)propanoic acid;yttrium
CID 59858101
1-(2-ethenyl-4,4-difluorocyclopenten-1-yl)-2,4-difluorobenzene;3-(3-fluoro-4,5-dimethylphenyl)propanoic acid
CID 153340317
3-[3-(dimethylamino)-4,5-difluorophenyl]propanoic acid
CID 117114878
4-(3-hydroxy-4,5-dimethylphenyl)butanoic acid
CID 117297452
3-(3,4-difluoro-5-methoxycarbonylphenyl)propanoic acid
CID 117361881
3-(3-fluoro-4-methylsulfonylphenyl)propanoic acid
CID 84803162
4-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)butanoic acid
CID 117388529

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4,5-dimethylphenyl)propanoic acid?
The IUPAC name of 3-(3-fluoro-4,5-dimethylphenyl)propanoic acid (CID 84773946) is 3-(3-fluoro-4,5-dimethylphenyl)propanoic acid.
What is the SMILES notation for 3-(3-fluoro-4,5-dimethylphenyl)propanoic acid?
The canonical SMILES for 3-(3-fluoro-4,5-dimethylphenyl)propanoic acid is Cc1cc(CCC(=O)O)cc(F)c1C.
What is the InChIKey of 3-(3-fluoro-4,5-dimethylphenyl)propanoic acid?
The InChIKey is TWVNPZMZUGGEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2/c1-7-5-9(3-4-11(13)14)6-10(12)8(7)2/h5-6H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 3-(3-fluoro-4,5-dimethylphenyl)propanoic acid?
3-(3-fluoro-4,5-dimethylphenyl)propanoic acid has a molecular weight of 196.22 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4,5-dimethylphenyl)propanoic acid is sourced from PubChem (CID 84773946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).