2-methyl-3-[4-(1,2,2-trifluoroethyl)phenyl]propanoic acid

C12H13F3O2 — CID 84728609

IUPAC2-methyl-3-[4-(1,2,2-trifluoroethyl)phenyl]propanoic acid
SMILESCC(Cc1ccc(C(F)C(F)F)cc1)C(=O)O
InChIInChI=1S/C12H13F3O2/c1-7(12(16)17)6-8-2-4-9(5-3-8)10(13)11(14)15/h2-5,7,10-11H,6H2,1H3,(H,16,17)
InChIKeyGFACBUBQVODYNP-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.23
Rot. Bonds5

About 2-methyl-3-[4-(1,2,2-trifluoroethyl)phenyl]propanoic acid

2-methyl-3-[4-(1,2,2-trifluoroethyl)phenyl]propanoic acid (PubChem CID 84728609) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 2-methyl-3-[4-(1,2,2-trifluoroethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-(1,2,2-trifluoroethyl)phenyl]propanoic acid
PubChem CID84728609
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name2-methyl-3-[4-(1,2,2-trifluoroethyl)phenyl]propanoic acid
SMILESCC(Cc1ccc(C(F)C(F)F)cc1)C(=O)O
InChIInChI=1S/C12H13F3O2/c1-7(12(16)17)6-8-2-4-9(5-3-8)10(13)11(14)15/h2-5,7,10-11H,6H2,1H3,(H,16,17)
InChIKeyGFACBUBQVODYNP-UHFFFAOYSA-N
XLogP3.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid
CID 84677758
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
2-methyl-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 84705639
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
3-[4-(aminomethyl)phenyl]-2-methylpropanoic acid;hydrochloride
CID 139945600
3-[4-[4-(1-aminoethyl)phenyl]phenyl]-2-methylpropanoic acid
CID 166996996
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
3-[4-(2-hydroxy-2-methylpropyl)phenyl]-2-methylpropanoic acid
CID 115112809
(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]acetic acid
CID 45117198
2-[4-[(2S)-2-carboxypropyl]phenoxy]propanedioic acid
CID 71228186

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(1,2,2-trifluoroethyl)phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-(1,2,2-trifluoroethyl)phenyl]propanoic acid (CID 84728609) is 2-methyl-3-[4-(1,2,2-trifluoroethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-(1,2,2-trifluoroethyl)phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-(1,2,2-trifluoroethyl)phenyl]propanoic acid is CC(Cc1ccc(C(F)C(F)F)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-(1,2,2-trifluoroethyl)phenyl]propanoic acid?
The InChIKey is GFACBUBQVODYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-7(12(16)17)6-8-2-4-9(5-3-8)10(13)11(14)15/h2-5,7,10-11H,6H2,1H3,(H,16,17).
What are the key properties of 2-methyl-3-[4-(1,2,2-trifluoroethyl)phenyl]propanoic acid?
2-methyl-3-[4-(1,2,2-trifluoroethyl)phenyl]propanoic acid has a molecular weight of 246.23 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(1,2,2-trifluoroethyl)phenyl]propanoic acid is sourced from PubChem (CID 84728609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).