2-phenyl-2-(2,2,2-trifluoroethylamino)butanoic acid

C12H14F3NO2 — CID 60997859

IUPAC2-phenyl-2-(2,2,2-trifluoroethylamino)butanoic acid
SMILESCCC(NCC(F)(F)F)(C(=O)O)c1ccccc1
InChIInChI=1S/C12H14F3NO2/c1-2-11(10(17)18,16-8-12(13,14)15)9-6-4-3-5-7-9/h3-7,16H,2,8H2,1H3,(H,17,18)
InChIKeyNQPSRRBVEOYGJA-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.53
Rot. Bonds5

About 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoic acid

2-phenyl-2-(2,2,2-trifluoroethylamino)butanoic acid (PubChem CID 60997859) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoic acid.

Molecular Properties

Compound Name2-phenyl-2-(2,2,2-trifluoroethylamino)butanoic acid
PubChem CID60997859
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name2-phenyl-2-(2,2,2-trifluoroethylamino)butanoic acid
SMILESCCC(NCC(F)(F)F)(C(=O)O)c1ccccc1
InChIInChI=1S/C12H14F3NO2/c1-2-11(10(17)18,16-8-12(13,14)15)9-6-4-3-5-7-9/h3-7,16H,2,8H2,1H3,(H,17,18)
InChIKeyNQPSRRBVEOYGJA-UHFFFAOYSA-N
XLogP2.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoic acid
CID 54892938
ethyl 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 60997877
methyl 3-methoxy-2-phenyl-2-(2,2,2-trifluoroethylamino)propanoate
CID 103464928
2-(3-methylbutylamino)-2-phenylbutanoic acid
CID 114992700
2-phenyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]butanoic acid
CID 120519046
2-(5-fluoro-2-pyridinyl)-2-(2,2,2-trifluoroethylamino)butanoic acid
CID 112583365
ethyl 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoate
CID 60997637
2-(ethylamino)-2-phenyl-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 116694252
2-(benzylamino)-2-(3-fluorophenyl)butanoic acid
CID 114871957
2-(tert-butylsulfinylamino)-2-phenylbutanoic acid
CID 118565605
N-[(3S)-2-oxo-3-phenylpentan-3-yl]acetamide
CID 102237864
2-(cyclohexylamino)-2-phenylbutanoic acid
CID 60997703

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoic acid?
The IUPAC name of 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoic acid (CID 60997859) is 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoic acid.
What is the SMILES notation for 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoic acid?
The canonical SMILES for 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoic acid is CCC(NCC(F)(F)F)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoic acid?
The InChIKey is NQPSRRBVEOYGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-2-11(10(17)18,16-8-12(13,14)15)9-6-4-3-5-7-9/h3-7,16H,2,8H2,1H3,(H,17,18).
What are the key properties of 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoic acid?
2-phenyl-2-(2,2,2-trifluoroethylamino)butanoic acid has a molecular weight of 261.24 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoic acid is sourced from PubChem (CID 60997859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).