3,3-difluoro-3-(2,4,6-trimethylphenyl)propanoic acid

C12H14F2O2 — CID 116838349

IUPAC3,3-difluoro-3-(2,4,6-trimethylphenyl)propanoic acid
SMILESCc1cc(C)c(C(F)(F)CC(=O)O)c(C)c1
InChIInChI=1S/C12H14F2O2/c1-7-4-8(2)11(9(3)5-7)12(13,14)6-10(15)16/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyGQQUGJBATOIJDQ-UHFFFAOYSA-N
MW228.24 g/mol
LogP3.18
Rot. Bonds3

About 3,3-difluoro-3-(2,4,6-trimethylphenyl)propanoic acid

3,3-difluoro-3-(2,4,6-trimethylphenyl)propanoic acid (PubChem CID 116838349) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 3,3-difluoro-3-(2,4,6-trimethylphenyl)propanoic acid.

Molecular Properties

Compound Name3,3-difluoro-3-(2,4,6-trimethylphenyl)propanoic acid
PubChem CID116838349
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name3,3-difluoro-3-(2,4,6-trimethylphenyl)propanoic acid
SMILESCc1cc(C)c(C(F)(F)CC(=O)O)c(C)c1
InChIInChI=1S/C12H14F2O2/c1-7-4-8(2)11(9(3)5-7)12(13,14)6-10(15)16/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyGQQUGJBATOIJDQ-UHFFFAOYSA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,3-difluoro-3-(2,4,5-trimethylphenyl)propanoic acid
CID 116838380
3,3-difluoro-3-(2-methylphenyl)propanoic acid
CID 84669252
3,3-difluoro-3-(3-methylphenyl)propanoic acid;ethane
CID 170751473
[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury
CID 153400800
5,5-difluoro-3,3-dimethyl-5-(2,3,5,6-tetramethylphenyl)pentanoic acid
CID 63535150
3-(2,4-dimethyl-6-phosphorosooxyphenyl)-3-methylbutanoic acid
CID 23575529
2-(2,2,2-trifluoroethylamino)-2-(2,4,6-trimethylphenyl)propanoic acid
CID 60997974
3,3-difluoro-3-(2,3,6-trifluorophenyl)propanoic acid
CID 162738111
ethyl 2,2-difluoro-2-[2-(hydroxymethyl)-4,6-dimethylphenyl]acetate
CID 58660522
[2-methyl-2-(2,4,6-trimethylphenyl)propyl]carbamic acid
CID 115171394
[3,5-dimethyl-2-(trifluoromethyl)phenyl]methanol
CID 171016775
3-(3,5-difluorophenyl)-3,3-difluoropropanoic acid
CID 162738237

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-3-(2,4,6-trimethylphenyl)propanoic acid?
The IUPAC name of 3,3-difluoro-3-(2,4,6-trimethylphenyl)propanoic acid (CID 116838349) is 3,3-difluoro-3-(2,4,6-trimethylphenyl)propanoic acid.
What is the SMILES notation for 3,3-difluoro-3-(2,4,6-trimethylphenyl)propanoic acid?
The canonical SMILES for 3,3-difluoro-3-(2,4,6-trimethylphenyl)propanoic acid is Cc1cc(C)c(C(F)(F)CC(=O)O)c(C)c1.
What is the InChIKey of 3,3-difluoro-3-(2,4,6-trimethylphenyl)propanoic acid?
The InChIKey is GQQUGJBATOIJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-7-4-8(2)11(9(3)5-7)12(13,14)6-10(15)16/h4-5H,6H2,1-3H3,(H,15,16).
What are the key properties of 3,3-difluoro-3-(2,4,6-trimethylphenyl)propanoic acid?
3,3-difluoro-3-(2,4,6-trimethylphenyl)propanoic acid has a molecular weight of 228.24 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-3-(2,4,6-trimethylphenyl)propanoic acid is sourced from PubChem (CID 116838349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).