2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid

C13H15F3O2 — CID 117404459

IUPAC2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
SMILESCC(C)(Cc1cccc(CC(F)(F)F)c1)C(=O)O
InChIInChI=1S/C13H15F3O2/c1-12(2,11(17)18)7-9-4-3-5-10(6-9)8-13(14,15)16/h3-6H,7-8H2,1-2H3,(H,17,18)
InChIKeyZCFCFMRCMGDRAR-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.44
Rot. Bonds4

About 2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid

2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid (PubChem CID 117404459) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
PubChem CID117404459
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
SMILESCC(C)(Cc1cccc(CC(F)(F)F)c1)C(=O)O
InChIInChI=1S/C13H15F3O2/c1-12(2,11(17)18)7-9-4-3-5-10(6-9)8-13(14,15)16/h3-6H,7-8H2,1-2H3,(H,17,18)
InChIKeyZCFCFMRCMGDRAR-UHFFFAOYSA-N
XLogP3.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-iodophenyl)-2,2-dimethylpropanoic acid
CID 138508187
3-[3-(diethylamino)phenyl]-2,2-dimethylpropanoic acid
CID 117376875
3-(2,2,2-trifluoroethyl)benzoic acid
CID 14087914
3-[3-(2-methoxypropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117107885
3-methyl-3-[3-(2,2,2-trifluoroethyl)phenyl]butanoic acid
CID 117404449
2,2-dimethyl-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 117345113
3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-2,2-dimethylpropanoic acid
CID 117107914
2-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 82619611
3-[3-[carbamoyl(methyl)amino]phenyl]-2,2-dimethylpropanoic acid
CID 117379207
2-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-ol
CID 117310696
2-methoxy-2-methyl-3-oxo-3-[3-(2,2,2-trifluoroethyl)anilino]propanoic acid
CID 146136066
3-[3-[2-acetyl-2-[[3-(2-methyl-3-oxobutyl)phenyl]methyl]-3-oxobutyl]phenyl]-2,2-dimethylpropanoic acid
CID 137475002

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid (CID 117404459) is 2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid is CC(C)(Cc1cccc(CC(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid?
The InChIKey is ZCFCFMRCMGDRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-12(2,11(17)18)7-9-4-3-5-10(6-9)8-13(14,15)16/h3-6H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid?
2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid has a molecular weight of 260.25 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid is sourced from PubChem (CID 117404459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).