2-[(4-fluorophenyl)methyl]-2,3-dimethylbutanoic acid

C13H17FO2 — CID 83149275

IUPAC2-[(4-fluorophenyl)methyl]-2,3-dimethylbutanoic acid
SMILESCC(C)C(C)(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H17FO2/c1-9(2)13(3,12(15)16)8-10-4-6-11(14)7-5-10/h4-7,9H,8H2,1-3H3,(H,15,16)
InChIKeyAOWJGBQNHZOQOY-UHFFFAOYSA-N
MW224.28 g/mol
LogP3.12
Rot. Bonds4

About 2-[(4-fluorophenyl)methyl]-2,3-dimethylbutanoic acid

2-[(4-fluorophenyl)methyl]-2,3-dimethylbutanoic acid (PubChem CID 83149275) has the molecular formula C13H17FO2 and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-2,3-dimethylbutanoic acid
PubChem CID83149275
Molecular FormulaC13H17FO2
Molecular Weight224.28 g/mol
Exact Mass224.12
IUPAC Name2-[(4-fluorophenyl)methyl]-2,3-dimethylbutanoic acid
SMILESCC(C)C(C)(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H17FO2/c1-9(2)13(3,12(15)16)8-10-4-6-11(14)7-5-10/h4-7,9H,8H2,1-3H3,(H,15,16)
InChIKeyAOWJGBQNHZOQOY-UHFFFAOYSA-N
XLogP3.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(4-tert-butylphenyl)methyl]-2,3-dimethylbutanoic acid
CID 83148534
2-[(4-iodophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149161
1-(4-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 58481762
2-[(3,4-dichlorophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149411
2-[(3,5-dimethylphenyl)methyl]-2,3-dimethylbutanoic acid
CID 83148791
1-fluoro-4-(2,2,3-trimethylbutyl)benzene
CID 59019242
2,3-dimethyl-2-(thiophen-3-ylmethyl)butanoic acid
CID 83148678
4-(4-fluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43397089
2-[(4-fluorophenyl)methyl]-2,3-dimethylbutan-1-ol
CID 83151720
2-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149674
2-[(4-fluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899520
2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]-2,3-dimethylbutanoic acid
CID 79148014

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-2,3-dimethylbutanoic acid?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-2,3-dimethylbutanoic acid (CID 83149275) is 2-[(4-fluorophenyl)methyl]-2,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-2,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-2,3-dimethylbutanoic acid is CC(C)C(C)(Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-2,3-dimethylbutanoic acid?
The InChIKey is AOWJGBQNHZOQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-9(2)13(3,12(15)16)8-10-4-6-11(14)7-5-10/h4-7,9H,8H2,1-3H3,(H,15,16).
What are the key properties of 2-[(4-fluorophenyl)methyl]-2,3-dimethylbutanoic acid?
2-[(4-fluorophenyl)methyl]-2,3-dimethylbutanoic acid has a molecular weight of 224.28 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 83149275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).