2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbutanoic acid

C13H17FO2 — CID 105372510

IUPAC2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbutanoic acid
SMILESCCC(C)(Cc1cc(F)ccc1C)C(=O)O
InChIInChI=1S/C13H17FO2/c1-4-13(3,12(15)16)8-10-7-11(14)6-5-9(10)2/h5-7H,4,8H2,1-3H3,(H,15,16)
InChIKeyFBEMLJKGMAXKKL-UHFFFAOYSA-N
MW224.28 g/mol
LogP3.18
Rot. Bonds4

About 2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbutanoic acid

2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbutanoic acid (PubChem CID 105372510) has the molecular formula C13H17FO2 and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbutanoic acid
PubChem CID105372510
Molecular FormulaC13H17FO2
Molecular Weight224.28 g/mol
Exact Mass224.12
IUPAC Name2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbutanoic acid
SMILESCCC(C)(Cc1cc(F)ccc1C)C(=O)O
InChIInChI=1S/C13H17FO2/c1-4-13(3,12(15)16)8-10-7-11(14)6-5-9(10)2/h5-7H,4,8H2,1-3H3,(H,15,16)
InChIKeyFBEMLJKGMAXKKL-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutanoic acid
CID 102616919
2-methyl-2-[(2-methylphenyl)methyl]butanoic acid
CID 62740104
1-amino-3-(5-fluoro-2-methylphenyl)-2-methylpropan-2-ol
CID 105372977
2-[(2,5-difluorophenyl)methyl]-2-methylpentanoic acid
CID 62740066
3-(5-fluoro-2-methylphenyl)-2-hydroxy-2-methylpropanal
CID 105372913
2-[(5-fluoro-2-methylphenyl)methyl]-2-methylpropane-1,3-diol
CID 105376091
1-(ethylamino)-3-(5-fluoro-2-methylphenyl)-2-methylpropan-2-ol
CID 105375921
1-(5-fluoro-2-methylphenyl)-2-phenylbutan-2-amine
CID 105373090
3-(diethylamino)-3-ethyl-1-(5-fluoro-2-methylphenyl)pentan-2-one
CID 105373295
1-(5-fluoro-2-methylphenyl)-2-methyl-3-(propylamino)propan-2-ol
CID 105375922
1-chloro-1,1-difluoro-3-(5-fluoro-2-methylphenyl)propan-2-one
CID 105373359
ethyl 2-(aminomethyl)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methylbutanoate
CID 106488682

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbutanoic acid?
The IUPAC name of 2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbutanoic acid (CID 105372510) is 2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbutanoic acid is CCC(C)(Cc1cc(F)ccc1C)C(=O)O.
What is the InChIKey of 2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbutanoic acid?
The InChIKey is FBEMLJKGMAXKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-4-13(3,12(15)16)8-10-7-11(14)6-5-9(10)2/h5-7H,4,8H2,1-3H3,(H,15,16).
What are the key properties of 2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbutanoic acid?
2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbutanoic acid has a molecular weight of 224.28 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbutanoic acid is sourced from PubChem (CID 105372510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).