2-(4-tert-butylphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid

C15H20F3NO2 — CID 60997738

IUPAC2-(4-tert-butylphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid
SMILESCC(C)(C)c1ccc(C(C)(NCC(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C15H20F3NO2/c1-13(2,3)10-5-7-11(8-6-10)14(4,12(20)21)19-9-15(16,17)18/h5-8,19H,9H2,1-4H3,(H,20,21)
InChIKeyFHYGRVSVLROGEQ-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.44
Rot. Bonds4

About 2-(4-tert-butylphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid

2-(4-tert-butylphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid (PubChem CID 60997738) has the molecular formula C15H20F3NO2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid
PubChem CID60997738
Molecular FormulaC15H20F3NO2
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name2-(4-tert-butylphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid
SMILESCC(C)(C)c1ccc(C(C)(NCC(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C15H20F3NO2/c1-13(2,3)10-5-7-11(8-6-10)14(4,12(20)21)19-9-15(16,17)18/h5-8,19H,9H2,1-4H3,(H,20,21)
InChIKeyFHYGRVSVLROGEQ-UHFFFAOYSA-N
XLogP3.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-propoxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid
CID 60998457
2-(2,2,2-trifluoroethylamino)-2-(2,4,6-trimethylphenyl)propanoic acid
CID 60997974
2-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)propanamide
CID 54892605
2-phenyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 55078201
2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoic acid
CID 54892938
2-(butan-2-ylamino)-2-(4-tert-butylphenyl)propanoic acid
CID 61024139
2-phenyl-2-(2,2,2-trifluoroethylamino)butanoic acid
CID 60997859
2-[4-(difluoromethoxy)phenyl]-2-(ethylamino)propanoic acid
CID 43753895
2-(3-fluorophenyl)-2-(2,2,2-trifluoroethylamino)propanamide
CID 54892842
2-(4-methoxyphenyl)-2-(propylamino)propanoic acid
CID 43754043
2-[4-(dimethylamino)phenyl]-2-(propylamino)propanoic acid
CID 54880652
2-(4-hydroxyphenyl)-2-(2-methoxyethylamino)propanoic acid
CID 62540156

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid?
The IUPAC name of 2-(4-tert-butylphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid (CID 60997738) is 2-(4-tert-butylphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid.
What is the SMILES notation for 2-(4-tert-butylphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid?
The canonical SMILES for 2-(4-tert-butylphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid is CC(C)(C)c1ccc(C(C)(NCC(F)(F)F)C(=O)O)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid?
The InChIKey is FHYGRVSVLROGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO2/c1-13(2,3)10-5-7-11(8-6-10)14(4,12(20)21)19-9-15(16,17)18/h5-8,19H,9H2,1-4H3,(H,20,21).
What are the key properties of 2-(4-tert-butylphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid?
2-(4-tert-butylphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid has a molecular weight of 303.32 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid is sourced from PubChem (CID 60997738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).