2-(2,2,2-trifluoroethylamino)-2-(2,4,6-trimethylphenyl)propanoic acid

C14H18F3NO2 — CID 60997974

IUPAC2-(2,2,2-trifluoroethylamino)-2-(2,4,6-trimethylphenyl)propanoic acid
SMILESCc1cc(C)c(C(C)(NCC(F)(F)F)C(=O)O)c(C)c1
InChIInChI=1S/C14H18F3NO2/c1-8-5-9(2)11(10(3)6-8)13(4,12(19)20)18-7-14(15,16)17/h5-6,18H,7H2,1-4H3,(H,19,20)
InChIKeyTXCROUFRDVBFMD-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.06
Rot. Bonds4

About 2-(2,2,2-trifluoroethylamino)-2-(2,4,6-trimethylphenyl)propanoic acid

2-(2,2,2-trifluoroethylamino)-2-(2,4,6-trimethylphenyl)propanoic acid (PubChem CID 60997974) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethylamino)-2-(2,4,6-trimethylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethylamino)-2-(2,4,6-trimethylphenyl)propanoic acid
PubChem CID60997974
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name2-(2,2,2-trifluoroethylamino)-2-(2,4,6-trimethylphenyl)propanoic acid
SMILESCc1cc(C)c(C(C)(NCC(F)(F)F)C(=O)O)c(C)c1
InChIInChI=1S/C14H18F3NO2/c1-8-5-9(2)11(10(3)6-8)13(4,12(19)20)18-7-14(15,16)17/h5-6,18H,7H2,1-4H3,(H,19,20)
InChIKeyTXCROUFRDVBFMD-UHFFFAOYSA-N
XLogP3.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethylamino)-2-(2,4,6-trimethylphenyl)propanoic acid?
The IUPAC name of 2-(2,2,2-trifluoroethylamino)-2-(2,4,6-trimethylphenyl)propanoic acid (CID 60997974) is 2-(2,2,2-trifluoroethylamino)-2-(2,4,6-trimethylphenyl)propanoic acid.
What is the SMILES notation for 2-(2,2,2-trifluoroethylamino)-2-(2,4,6-trimethylphenyl)propanoic acid?
The canonical SMILES for 2-(2,2,2-trifluoroethylamino)-2-(2,4,6-trimethylphenyl)propanoic acid is Cc1cc(C)c(C(C)(NCC(F)(F)F)C(=O)O)c(C)c1.
What is the InChIKey of 2-(2,2,2-trifluoroethylamino)-2-(2,4,6-trimethylphenyl)propanoic acid?
The InChIKey is TXCROUFRDVBFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-8-5-9(2)11(10(3)6-8)13(4,12(19)20)18-7-14(15,16)17/h5-6,18H,7H2,1-4H3,(H,19,20).
What are the key properties of 2-(2,2,2-trifluoroethylamino)-2-(2,4,6-trimethylphenyl)propanoic acid?
2-(2,2,2-trifluoroethylamino)-2-(2,4,6-trimethylphenyl)propanoic acid has a molecular weight of 289.30 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethylamino)-2-(2,4,6-trimethylphenyl)propanoic acid is sourced from PubChem (CID 60997974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).