3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid

C12H15FO2 — CID 117300324

IUPAC3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid
SMILESCc1cccc(C(C)(C)CC(=O)O)c1F
InChIInChI=1S/C12H15FO2/c1-8-5-4-6-9(11(8)13)12(2,3)7-10(14)15/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyCZMOCUJSCRDTCQ-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.89
Rot. Bonds3

About 3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid

3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid (PubChem CID 117300324) has the molecular formula C12H15FO2 and a molecular weight of 210.25 g/mol. Its IUPAC name is 3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid
PubChem CID117300324
Molecular FormulaC12H15FO2
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Name3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid
SMILESCc1cccc(C(C)(C)CC(=O)O)c1F
InChIInChI=1S/C12H15FO2/c1-8-5-4-6-9(11(8)13)12(2,3)7-10(14)15/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyCZMOCUJSCRDTCQ-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466912
2-fluoro-1-methyl-3-(2-methylbutan-2-yl)benzene
CID 134560935
3-methyl-3-naphthalen-1-ylbutanoic acid
CID 79020311
3-(2-fluoro-3,4-dihydroxyphenyl)-3-methylbutanoic acid
CID 117328479
3-(3-fluoro-2-methylsulfonylphenyl)-3-methylbutanoic acid
CID 117438209
2-(2-fluoro-3-methylphenyl)-2-methylpropan-1-amine
CID 83696433
3,3-difluoro-3-(2-methylphenyl)propanoic acid
CID 84669252
3-methyl-3-(2,3,4,5,6-pentafluorophenyl)butanoic acid
CID 117423816
3-(2,5-dimethylquinolin-4-yl)-3-methylbutanoic acid
CID 174387792
3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid
CID 117374834
3-[2-(2,2-difluoropropyl)phenyl]-3-methylbutanoic acid
CID 117394032
3-(2-ethoxyphenyl)-3-methylbutanoic acid
CID 81003890

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid (CID 117300324) is 3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid is Cc1cccc(C(C)(C)CC(=O)O)c1F.
What is the InChIKey of 3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid?
The InChIKey is CZMOCUJSCRDTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2/c1-8-5-4-6-9(11(8)13)12(2,3)7-10(14)15/h4-6H,7H2,1-3H3,(H,14,15).
What are the key properties of 3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid?
3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid has a molecular weight of 210.25 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117300324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).