3-[2-(2,2-difluoropropyl)phenyl]-3-methylbutanoic acid

C14H18F2O2 — CID 117394032

IUPAC3-[2-(2,2-difluoropropyl)phenyl]-3-methylbutanoic acid
SMILESCC(F)(F)Cc1ccccc1C(C)(C)CC(=O)O
InChIInChI=1S/C14H18F2O2/c1-13(2,9-12(17)18)11-7-5-4-6-10(11)8-14(3,15)16/h4-7H,8-9H2,1-3H3,(H,17,18)
InChIKeyOYRBAUFYLSURJL-UHFFFAOYSA-N
MW256.29 g/mol
LogP3.64
Rot. Bonds5

About 3-[2-(2,2-difluoropropyl)phenyl]-3-methylbutanoic acid

3-[2-(2,2-difluoropropyl)phenyl]-3-methylbutanoic acid (PubChem CID 117394032) has the molecular formula C14H18F2O2 and a molecular weight of 256.29 g/mol. Its IUPAC name is 3-[2-(2,2-difluoropropyl)phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[2-(2,2-difluoropropyl)phenyl]-3-methylbutanoic acid
PubChem CID117394032
Molecular FormulaC14H18F2O2
Molecular Weight256.29 g/mol
Exact Mass256.13
IUPAC Name3-[2-(2,2-difluoropropyl)phenyl]-3-methylbutanoic acid
SMILESCC(F)(F)Cc1ccccc1C(C)(C)CC(=O)O
InChIInChI=1S/C14H18F2O2/c1-13(2,9-12(17)18)11-7-5-4-6-10(11)8-14(3,15)16/h4-7H,8-9H2,1-3H3,(H,17,18)
InChIKeyOYRBAUFYLSURJL-UHFFFAOYSA-N
XLogP3.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-(2,2-difluoropropyl)phenyl]acetic acid
CID 84680236
3-[2-(2-hydroxypropyl)phenyl]-3-methylbutanoic acid
CID 115112921
3-methyl-3-naphthalen-1-ylbutanoic acid
CID 79020311
3-(2-ethoxyphenyl)-3-methylbutanoic acid
CID 81003890
2-[2-(2-fluoro-3,3-dimethylbutan-2-yl)phenyl]acetic acid
CID 115042618
3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid
CID 117300324
3-[2-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 84677751
3-[2-(2-fluoropropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117349418
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
3,3-difluoro-3-(2-methylphenyl)propanoic acid
CID 84669252
3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid
CID 103304887
3-(3-fluoro-2-methylsulfonylphenyl)-3-methylbutanoic acid
CID 117438209

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoropropyl)phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[2-(2,2-difluoropropyl)phenyl]-3-methylbutanoic acid (CID 117394032) is 3-[2-(2,2-difluoropropyl)phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[2-(2,2-difluoropropyl)phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[2-(2,2-difluoropropyl)phenyl]-3-methylbutanoic acid is CC(F)(F)Cc1ccccc1C(C)(C)CC(=O)O.
What is the InChIKey of 3-[2-(2,2-difluoropropyl)phenyl]-3-methylbutanoic acid?
The InChIKey is OYRBAUFYLSURJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O2/c1-13(2,9-12(17)18)11-7-5-4-6-10(11)8-14(3,15)16/h4-7H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 3-[2-(2,2-difluoropropyl)phenyl]-3-methylbutanoic acid?
3-[2-(2,2-difluoropropyl)phenyl]-3-methylbutanoic acid has a molecular weight of 256.29 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoropropyl)phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 117394032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).