3-fluoro-2,2-dimethyl-3-(3-methylphenyl)propanoic acid

C12H15FO2 — CID 105464052

IUPAC3-fluoro-2,2-dimethyl-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(C(F)C(C)(C)C(=O)O)c1
InChIInChI=1S/C12H15FO2/c1-8-5-4-6-9(7-8)10(13)12(2,3)11(14)15/h4-7,10H,1-3H3,(H,14,15)
InChIKeyIASVOTCKYAMSCF-UHFFFAOYSA-N
MW210.25 g/mol
LogP3.12
Rot. Bonds3

About 3-fluoro-2,2-dimethyl-3-(3-methylphenyl)propanoic acid

3-fluoro-2,2-dimethyl-3-(3-methylphenyl)propanoic acid (PubChem CID 105464052) has the molecular formula C12H15FO2 and a molecular weight of 210.25 g/mol. Its IUPAC name is 3-fluoro-2,2-dimethyl-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-fluoro-2,2-dimethyl-3-(3-methylphenyl)propanoic acid
PubChem CID105464052
Molecular FormulaC12H15FO2
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Name3-fluoro-2,2-dimethyl-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(C(F)C(C)(C)C(=O)O)c1
InChIInChI=1S/C12H15FO2/c1-8-5-4-6-9(7-8)10(13)12(2,3)11(14)15/h4-7,10H,1-3H3,(H,14,15)
InChIKeyIASVOTCKYAMSCF-UHFFFAOYSA-N
XLogP3.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5,5-dimethyl-2-(3-methylphenyl)hexanoic acid
CID 79437191
1-[fluoro(phenyl)methyl]-3-methylbenzene
CID 54364294
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
2-hydroxy-2-methyl-3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoic acid
CID 104644812
2-amino-2-(3-methylphenyl)acetic acid;hydrochloride
CID 24730259
3-(3-methylphenyl)-2-oxobutanoic acid
CID 15158864
1-(difluoromethyl)-3-methylbenzene;ethane;1,3-xylene
CID 177243602
1-methyl-3-(1,2,2-trifluoroethyl)benzene
CID 147922323
2-(3-methylphenyl)-4-(trifluoromethoxy)butanoic acid
CID 79436322
tert-butyl (3S)-3-amino-2,2-dimethyl-3-(3-methylphenyl)propanoate
CID 125455376
methyl 3-(dimethylamino)-2,2-dimethyl-3-(3-methylphenyl)propanoate
CID 116910352
ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylphenyl)propanoate
CID 55071318

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2,2-dimethyl-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 3-fluoro-2,2-dimethyl-3-(3-methylphenyl)propanoic acid (CID 105464052) is 3-fluoro-2,2-dimethyl-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-fluoro-2,2-dimethyl-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 3-fluoro-2,2-dimethyl-3-(3-methylphenyl)propanoic acid is Cc1cccc(C(F)C(C)(C)C(=O)O)c1.
What is the InChIKey of 3-fluoro-2,2-dimethyl-3-(3-methylphenyl)propanoic acid?
The InChIKey is IASVOTCKYAMSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2/c1-8-5-4-6-9(7-8)10(13)12(2,3)11(14)15/h4-7,10H,1-3H3,(H,14,15).
What are the key properties of 3-fluoro-2,2-dimethyl-3-(3-methylphenyl)propanoic acid?
3-fluoro-2,2-dimethyl-3-(3-methylphenyl)propanoic acid has a molecular weight of 210.25 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2,2-dimethyl-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 105464052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).