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

C12H13F3O2 — CID 84705639

IUPAC2-methyl-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid
SMILESCC(Cc1ccc(CC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C12H13F3O2/c1-8(11(16)17)6-9-2-4-10(5-3-9)7-12(13,14)15/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyVMFAFWSLXJACES-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.05
Rot. Bonds4

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

2-methyl-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid (PubChem CID 84705639) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 2-methyl-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid
PubChem CID84705639
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name2-methyl-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid
SMILESCC(Cc1ccc(CC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C12H13F3O2/c1-8(11(16)17)6-9-2-4-10(5-3-9)7-12(13,14)15/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyVMFAFWSLXJACES-UHFFFAOYSA-N
XLogP3.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[4-(2-hydroxy-2-methylpropyl)phenyl]-2-methylpropanoic acid
CID 115112809
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-(1,2,2-trifluoroethyl)phenyl]propanoic acid
CID 84728609
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-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
(2S)-2-methyl-3-[4-(2-methyl-4-oxopent-2-en-3-yl)phenyl]propanoic acid
CID 152952984
3-[3-(2,2-difluoropropyl)phenyl]-2-methylpropanoic acid
CID 84703295
3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid
CID 84706478

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid (CID 84705639) is 2-methyl-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid is CC(Cc1ccc(CC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid?
The InChIKey is VMFAFWSLXJACES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-8(11(16)17)6-9-2-4-10(5-3-9)7-12(13,14)15/h2-5,8H,6-7H2,1H3,(H,16,17).
What are the key properties of 2-methyl-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid?
2-methyl-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid has a molecular weight of 246.23 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(2,2,2-trifluoroethyl)phenyl]propanoic acid is sourced from PubChem (CID 84705639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).