(3R)-3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid

C12H12F3NO3 — CID 96582816

IUPAC(3R)-3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESO=C(O)C[C@@H](CNC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H12F3NO3/c13-12(14,15)11(19)16-7-9(6-10(17)18)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,16,19)(H,17,18)/t9-/m0/s1
InChIKeyYEOBLYWGVANAGU-VIFPVBQESA-N
MW275.23 g/mol
LogP1.92
Rot. Bonds5

About (3R)-3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid

(3R)-3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 96582816) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is (3R)-3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID96582816
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name(3R)-3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESO=C(O)C[C@@H](CNC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H12F3NO3/c13-12(14,15)11(19)16-7-9(6-10(17)18)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,16,19)(H,17,18)/t9-/m0/s1
InChIKeyYEOBLYWGVANAGU-VIFPVBQESA-N
XLogP1.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,2-diphenylethyl)-2,2,2-trifluoroacetamide
CID 59644379
2,2,2-trifluoro-N-(2-hydroxy-2-phenylethyl)acetamide
CID 11117946
(3R)-6,6,6-trifluoro-5-oxo-3-phenylhexanoic acid
CID 11459617
2,2,2-trifluoro-N-(3-hydroxy-3-phenylpropyl)acetamide
CID 76624652
2,2,2-trifluoro-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 15653812
2,2,2-trifluoro-N-[(2R,3R)-3-hydroxy-2-naphthalen-2-yl-3-phenylpropyl]acetamide
CID 118675704
(3S)-4-oxo-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 102391267
ethane;3-phenylpentanoic acid
CID 142147200
(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827
N-[(1S)-2,2-dimethyl-1-phenylpropyl]-2,2,2-trifluoroacetamide
CID 11097278
5-(benzylamino)-5-oxo-3-phenylpentanoic acid
CID 70196436
4-acetamido-3-(4-propan-2-ylphenyl)butanoic acid
CID 112514869

Frequently Asked Questions

What is the IUPAC name of (3R)-3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of (3R)-3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 96582816) is (3R)-3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for (3R)-3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for (3R)-3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid is O=C(O)C[C@@H](CNC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (3R)-3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is YEOBLYWGVANAGU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12F3NO3/c13-12(14,15)11(19)16-7-9(6-10(17)18)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,16,19)(H,17,18)/t9-/m0/s1.
What are the key properties of (3R)-3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
(3R)-3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 275.23 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 96582816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).