3,3-difluoro-3-(2,4,5-trimethylphenyl)propanoic acid

C12H14F2O2 — CID 116838380

IUPAC3,3-difluoro-3-(2,4,5-trimethylphenyl)propanoic acid
SMILESCc1cc(C)c(C(F)(F)CC(=O)O)cc1C
InChIInChI=1S/C12H14F2O2/c1-7-4-9(3)10(5-8(7)2)12(13,14)6-11(15)16/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyRSKJHBDARHOQGY-UHFFFAOYSA-N
MW228.24 g/mol
LogP3.18
Rot. Bonds3

About 3,3-difluoro-3-(2,4,5-trimethylphenyl)propanoic acid

3,3-difluoro-3-(2,4,5-trimethylphenyl)propanoic acid (PubChem CID 116838380) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 3,3-difluoro-3-(2,4,5-trimethylphenyl)propanoic acid.

Molecular Properties

Compound Name3,3-difluoro-3-(2,4,5-trimethylphenyl)propanoic acid
PubChem CID116838380
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name3,3-difluoro-3-(2,4,5-trimethylphenyl)propanoic acid
SMILESCc1cc(C)c(C(F)(F)CC(=O)O)cc1C
InChIInChI=1S/C12H14F2O2/c1-7-4-9(3)10(5-8(7)2)12(13,14)6-11(15)16/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyRSKJHBDARHOQGY-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-methylphenyl)propanoic acid
CID 84669252
3,3-difluoro-3-(2,4,6-trimethylphenyl)propanoic acid
CID 116838349
ethyl 2,2-difluoro-2-(2,4,5-trimethylphenyl)acetate
CID 64985126
3,3-difluoro-3-(3-methylphenyl)propanoic acid;ethane
CID 170751473
5-(2,4-difluoro-5-methylphenyl)-5,5-difluoro-3,3-dimethylpentanoic acid
CID 79732471
5,5-difluoro-3,3-dimethyl-5-(2,3,5,6-tetramethylphenyl)pentanoic acid
CID 63535150
3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid
CID 115485104
3,3-difluoro-3-(2-methoxy-4-propan-2-ylphenyl)propanoic acid
CID 116838378
5-(2-chloro-4,5-dimethylphenyl)-5,5-difluoropentanoic acid
CID 115484263
1-(1,1-difluoroethyl)-2,4,5-trimethylbenzene
CID 116841558
3-(3,5-difluorophenyl)-3,3-difluoropropanoic acid
CID 162738237
3-amino-1,1,1-trifluoro-2-(2,4,5-trimethylphenyl)propan-2-ol
CID 64985200

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-3-(2,4,5-trimethylphenyl)propanoic acid?
The IUPAC name of 3,3-difluoro-3-(2,4,5-trimethylphenyl)propanoic acid (CID 116838380) is 3,3-difluoro-3-(2,4,5-trimethylphenyl)propanoic acid.
What is the SMILES notation for 3,3-difluoro-3-(2,4,5-trimethylphenyl)propanoic acid?
The canonical SMILES for 3,3-difluoro-3-(2,4,5-trimethylphenyl)propanoic acid is Cc1cc(C)c(C(F)(F)CC(=O)O)cc1C.
What is the InChIKey of 3,3-difluoro-3-(2,4,5-trimethylphenyl)propanoic acid?
The InChIKey is RSKJHBDARHOQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-7-4-9(3)10(5-8(7)2)12(13,14)6-11(15)16/h4-5H,6H2,1-3H3,(H,15,16).
What are the key properties of 3,3-difluoro-3-(2,4,5-trimethylphenyl)propanoic acid?
3,3-difluoro-3-(2,4,5-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-(2,4,5-trimethylphenyl)propanoic acid is sourced from PubChem (CID 116838380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).