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

C11H11F3O2 — CID 82619611

IUPAC2-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(CC(F)(F)F)c1
InChIInChI=1S/C11H11F3O2/c1-7(10(15)16)9-4-2-3-8(5-9)6-11(12,13)14/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyNOIGAWGPTOXEOP-UHFFFAOYSA-N
MW232.20 g/mol
LogP2.98
Rot. Bonds3

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

2-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid (PubChem CID 82619611) has the molecular formula C11H11F3O2 and a molecular weight of 232.20 g/mol. Its IUPAC name is 2-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
PubChem CID82619611
Molecular FormulaC11H11F3O2
Molecular Weight232.20 g/mol
Exact Mass232.07
IUPAC Name2-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1cccc(CC(F)(F)F)c1
InChIInChI=1S/C11H11F3O2/c1-7(10(15)16)9-4-2-3-8(5-9)6-11(12,13)14/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyNOIGAWGPTOXEOP-UHFFFAOYSA-N
XLogP2.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[3-(2,2-difluoroethyl)phenyl]propanoic acid
CID 84680241
2-[3-(3,3-difluoropropyl)phenyl]propanoic acid
CID 84691838
2-[3-(difluoromethyl)phenyl]propanoic acid
CID 84669259
3-(2,2,2-trifluoroethyl)benzoic acid
CID 14087914
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871
2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 117404459
2-[3-(3-ethylphenyl)phenyl]propanoic acid
CID 176514342
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
3-[3-(2,2-difluoropropyl)phenyl]-2-methylpropanoic acid
CID 84703295
2-[3-[2-(1-phenylethylamino)propyl]phenyl]propanoic acid
CID 69325178
2-methyl-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 84705639
2-[3-[(2-hydroxyethylamino)methyl]phenyl]propanoic acid;oxalic acid
CID 67389415

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid?
The IUPAC name of 2-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid (CID 82619611) is 2-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid is CC(C(=O)O)c1cccc(CC(F)(F)F)c1.
What is the InChIKey of 2-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid?
The InChIKey is NOIGAWGPTOXEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2/c1-7(10(15)16)9-4-2-3-8(5-9)6-11(12,13)14/h2-5,7H,6H2,1H3,(H,15,16).
What are the key properties of 2-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid?
2-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid has a molecular weight of 232.20 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid is sourced from PubChem (CID 82619611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).